diff options
| author | Christoph Helma <helma@in-silico.ch> | 2018-10-06 13:17:33 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2018-10-06 13:17:33 +0200 |
| commit | ecc3b569aacdeea0c80af372a2fe70d8aea15f64 (patch) | |
| tree | d038366bc436075e9e11cd8fc3f7988cb5dca191 | |
| parent | b2f12e257037faa21c14a54eec0205c45c5686c6 (diff) | |
PA's updated
| -rw-r--r-- | Makefile | 13 | ||||
| -rw-r--r-- | data/PA_complete_SMILES_fixed.csv | 1135 | ||||
| -rwxr-xr-x | scripts/carcinogenicity2csv.rb | 2 | ||||
| -rwxr-xr-x | scripts/convert_pa.rb | 9 |
4 files changed, 602 insertions, 557 deletions
@@ -1,7 +1,3 @@ -# TODO -# remove \u003e/00 -# remove log messages in result - data = data/kazius.csv data/efsa.csv data/hansen.csv 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 @@ -23,7 +19,7 @@ experiments/weighted_majority_kazius_sim0.5.id: data/kazius.csv 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 +experiments/weighted_majority_merged_sim0.5.id: data/mutagenicity-merged.csv scripts/repeated_crossvalidation.rb $< > $@ summaries/weighted_majority_kazius_sim0.1.json: experiments/weighted_majority_kazius_sim0.1.id @@ -35,17 +31,20 @@ experiments/weighted_majority_kazius_sim0.1.id: data/kazius.csv summaries/weighted_majority_merged_sim0.1.json: experiments/weighted_majority_merged_sim0.1.id scripts/repeated_crossvalidation_summary.rb $< > $@ -experiments/weighted_majority_merged_sim0.1.id: data/merged.csv +experiments/weighted_majority_merged_sim0.1.id: data/mutagenicity-merged.csv scripts/repeated_crossvalidation.rb $< > $@ experiments/pa_carcinogenicity_prediction.json: data/carcinogenicity.csv data/PA_complete_SMILES_fixed.csv scripts/predict.rb $^ > $@ -experiments/pa_mutagenicity_prediction.json: data/merged.csv data/PA_complete_SMILES_fixed.csv +experiments/pa_mutagenicity_prediction.json: data/mutagenicity-merged.csv data/PA_complete_SMILES_fixed.csv scripts/predict.rb $^ > $@ # test data +data/PA_complete_SMILES_fixed.csv: data/PA.sdf + cat $< | scripts/convert_pa.rb > $@ + data/PA_complete_SMILES_fixed.csv: data/PA_complete_SMILES.csv cat $< | scripts/convert_pa.rb > $@ diff --git a/data/PA_complete_SMILES_fixed.csv b/data/PA_complete_SMILES_fixed.csv index a45d142..47c58a8 100644 --- a/data/PA_complete_SMILES_fixed.csv +++ b/data/PA_complete_SMILES_fixed.csv @@ -1,557 +1,602 @@ -ID,SMILES -1,C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O -2,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C -4,CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O -5,C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O -6,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C -9,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O -10,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C -11,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C -12,C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C -14,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O -15,C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC -16,CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O -18,CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O -19,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,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 -25,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O -27,C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C -28,C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO -29,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C -30,CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O -31,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C -32,CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC -33,CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-] -35,C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C -36,CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O -37,CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC -38,CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O -39,C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3 -40,CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O -42,C1CN2CC=C3C2C1OCOC3 -43,CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O -44,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 -46,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-] -48,C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O -49,C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C -50,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,CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O -52,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,CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O -54,C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-] -55,CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O -56,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,CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O -58,CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O -59,CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O -60,C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-] -61,C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C -62,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 -64,C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C -65,CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C -66,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O -67,CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O +1,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O +2,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +5: Echinatine",O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O +4,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C +5,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-] +6,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +2: Inegerrimine",C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +2: Retrorsine N-oxide",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +9,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +10,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +11,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +12,C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C +2: 7-Angelyleuropine",COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C +14,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +15,CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C +16,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C +2: Heliotridine",OCC1=CCN2[C@H]1[C@H](O)CC2 +18,O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C +19,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C +20,CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +2: Crispatine",O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C +4: Echiumine",C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C +4: 7-Tiglyl-9-viridiflorylretronecine",C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C +2: Cynoglossum",C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C +25,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +2: 19-Hydroxysenecionine",C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +27,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C +28,C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +29,C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +30,CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C +31,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C +32,COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C +33,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-] +2: Acetylmonocrotaline",CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O +35,CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3 +36,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O +37,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C +38,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O +39,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2 +40,CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C +4: Rinderine N-oxide",O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-] +42,C1OCC2=CCN3C2C(O1)CC3 +43,CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-] +44,CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O +3: Cynoglossofin",C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C +46,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C +2: Seneciphynine",C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +48,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C +49,C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +50,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C +51,CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O +52,CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O +53,OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-] +54,O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-] +55,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-] +56,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C +57,CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O +58,CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O +59,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O +60,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C +61,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C +62,C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +2: Aspermine N-oxide",C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C +64,C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +65,CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +66,CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +67,COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C 68,CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC -69,C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O -70,CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C -71,C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O -72,CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-] -73,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl -74,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,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6 -76,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4 -77,CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C -79,CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O -80,CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C -81,CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C -82,C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O -83,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,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,C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-] -87,CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C -88,CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C -89,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,CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O -91,CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-] -93,CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O -94,CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C -95,CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C -96,CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O -97,CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C +69,CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl +70,CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +71,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O +72,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C +73,Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl +74,COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC +75,O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2 +76,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1 +77,C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O +4: Acetylrinderine",CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O +79,O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3 +80,CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O +81,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C +82,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O +83,CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C +84,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O +85,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-] +2: Sceleratine",OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O +87,CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C +88,CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C +89,CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C +90,CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C +91,CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C +2: Incanine",CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C +93,O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O +94,O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C +95,CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +96,CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +97,OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C 98,CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC -99,CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC -100,CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O -101,CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O -102,CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C -103,CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C -104,C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C -106,CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-] -107,CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C -108,CCC[N+]12CCC(C1C(=CC2)CO)O -109,CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C -110,CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C -111,CC[N+]12CCC(C1C(=CC2)CO)O -112,CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O -114,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,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O -116,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO -117,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,CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O -119,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,C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O -121,CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C -122,C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-] -123,CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O -125,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,COCC1=CCN2C1C(CC2)O -127,CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C -128,CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O -129,CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O -131,C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O -132,C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O -133,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O -134,C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C -135,C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C -136,C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO -137,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,C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O -139,C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O -140,C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C -141,C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C -142,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,COCC1=CCN2C1[C@@H](CC2)OC -144,CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O -145,CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O -146,CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C -147,CC(=O)O[C@@H]1CCN2C1C(=CC2)CO -148,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,CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O -150,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,C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C -152,CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C -153,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,C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-] -155,C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C -157,C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O -158,C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4 -159,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,C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-] -161,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,C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O +99,COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC +100,CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2 +101,CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O +102,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C +103,CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C +104,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C +1: Othonnine",CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3 +106,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-] +107,CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3 +108,CCC[N+]12CCC(C2C(=CC1)CO)O +109,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C +110,C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O +111,OCC1=CC[N+]2(C1C(O)CC2)CC +112,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C +2: Tesselatine",OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O +114,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C +115,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C +116,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C +117,CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C +118,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C +119,CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C +120,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C +121,O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C +122,OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-] +123,CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O +2: Crotalarine",CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O +125,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3 +126,COCC1=CCN2C1C(O)CC2 +127,CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +128,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C +129,OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3 +3: 7-Angelyretronecine",C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO +131,C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C +132,O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O +133,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C +134,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3 +135,OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3 +136,OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C +137,C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C +138,C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 +139,C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +140,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-] +141,C/C=C/1\C=C(\C)/C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +142,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C +143,COCC1=CCN2C1[C@H](OC)CC2 +144,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O +145,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O +146,CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C +147,OCC1=CCN2C1[C@@H](CC2)OC(=O)C +148,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C +149,CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C +150,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-] +151,C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C +152,C=C/C/1=C\C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C +153,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C +154,C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C +155,O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3 +3: Neotriangularicine",C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C +157,C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +158,O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1 +159,O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O +160,C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C +161,C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C +162,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] 163,CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C -164,CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O -165,CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C -166,CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O -167,C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C -168,C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3 -169,C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C -170,C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O -171,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,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,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,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,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,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,C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C -178,C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4 -179,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,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,CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C -182,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,CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C -184,C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4 -185,C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O -186,C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3 -187,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,C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4 -189,C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C -190,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,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,COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O -193,CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O -194,CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO -195,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C -196,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,CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO +164,CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C +165,OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3 +166,CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 +167,C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +168,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1 +169,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C +170,OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O +171,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C +172,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O +173,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O +174,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C +175,COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C +176,CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C +177,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C +178,O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1 +179,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C +180,COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3 +181,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C +182,COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C +183,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C +184,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C +185,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C +186,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C +187,CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C +188,[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1 +189,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C +190,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +191,O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C +192,COC(=O)C1=CCN2[C@H]1[C@H](O)CC2 +193,O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C +194,OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC +195,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3 +196,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +197,OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C 198,CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C -199,C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O -200,C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O -201,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,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C -203,C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4 -204,C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4 -205,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,C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O -207,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,C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C -209,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,C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO -211,C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O -212,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,C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O -214,C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3 -215,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,C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O -217,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,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,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,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 -222,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 -225,CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O -226,C1C[N+]2(CC=C(C2C1O)CO)[O-] -227,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,CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C -229,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,CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC -231,C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-] -232,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,C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC -234,C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO -235,CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C -236,C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O -237,C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C -238,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,COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3 -240,C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4 -241,CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1 -242,C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3 -243,C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O -244,CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2 -245,C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1 -246,C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O -247,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,C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C -249,CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O -250,C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O -251,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,C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-] -253,CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O -254,CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O -255,C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O -256,CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C -257,CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O -258,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,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,C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C -261,CC(=O)OCC1=CCN2C1C(CC2)O +199,CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C +200,CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C +201,COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C +202,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3 +203,CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-] +204,COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1 +205,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-] +206,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O +207,CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C +208,C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +209,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C +210,C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO +211,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +212,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C +213,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C +214,OC1CCN2C1C(=CC2)COC(=O)c1ccccc1 +215,CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C +216,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +217,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C +218,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C +219,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3 +220,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C +4: 3'-Acetylrinderine",CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C +222,CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C +2: 7-Senecioylheliotridine",OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C +2: 7-Senecioylrinderine",CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C +225,O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O +226,OCC1=CC[N+]2(C1C(O)CC2)[O-] +227,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C +228,CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C +229,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C +230,CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3 +231,O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-] +232,ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C +233,CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C +234,C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +235,CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C +236,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C +237,O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3 +238,C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C +239,COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1 +240,c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2 +241,O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C +242,O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3 +243,OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1 +244,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3 +245,OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C +246,C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 +247,OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C +248,C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C +249,OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O +250,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C +251,O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-] +252,O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-] +253,CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C +254,O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3 +255,O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O +256,CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C +257,O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-] +258,CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-] +259,CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C +260,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C +261,CC(=O)OCC1=CCN2C1C(O)CC2 262,CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C 263,CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC -264,CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C -265,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,C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C -267,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,C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C -269,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,C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO -271,CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O -272,CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl -273,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,CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O -275,CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O -276,CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C -277,C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C -278,C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C -279,CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O -280,C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O -281,C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O -282,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,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,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,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,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,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,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,C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O -290,CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C -291,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O -292,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,CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O -294,CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O -295,C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C -296,C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O -297,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,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,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,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,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,CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O -303,CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C -304,C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C -305,C1CN2CC=C(C2C1O)COC3=CC=CN3 -306,COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3 -307,CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O -308,CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C -309,CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O -311,C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O -312,C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC -313,C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O -314,C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O -315,C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O -316,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,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,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,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,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,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,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,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,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,CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O -326,C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O -327,C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O -328,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,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,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,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,CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O -333,CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O -334,CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O -335,C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O -336,C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl -337,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,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,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,CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O -342,C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O -343,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,CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O -345,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,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,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,CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O -349,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,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,CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C -352,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,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,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,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,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,C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O -358,C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO +264,O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2 +265,C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O +266,C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C +267,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O +268,C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3 +269,C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +270,C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 +271,CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C +272,CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl +273,CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C +274,OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O +275,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C +276,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C +277,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O +278,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O +279,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C +280,C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C +281,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C +282,CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C +283,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C +284,CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C +285,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C +286,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C +287,CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C +288,OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C +289,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C +290,CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C +291,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C +292,C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C +293,CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2 +294,CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2 +295,CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3 +296,O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O +297,CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C +298,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C +299,O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C +300,O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1 +301,O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1 +302,CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O +303,CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C +304,C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +305,OC1CCN2C1C(=CC2)COc1ccc[nH]1 +306,COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1 +307,CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2 +308,CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C +309,CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C +2: 8-Episarracine",C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C +311,C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O +312,CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C +313,O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O +314,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-] +315,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-] +316,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-] +317,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-] +318,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-] +319,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-] +320,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C +321,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C +322,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C +323,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C +324,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C +325,OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC +326,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O +327,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3 +328,CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +329,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C +330,C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C +331,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C +332,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3 +333,CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O +334,CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O +335,OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C +336,O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl +337,C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +338,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C +339,CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-] +340,CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-] +2: Symlandine N-oxide",C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C +342,OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-] +343,C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 +344,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O +345,COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O +346,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C +347,CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C +348,CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O +349,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-] +350,CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-] +351,CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1 +352,CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C +353,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C +354,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O +355,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O +356,OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C +357,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO +358,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C 359,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C -360,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,C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC -362,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,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 -365,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,C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O -367,C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C -368,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,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,C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC -371,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,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,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,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,CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O -376,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,C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3 -378,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,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,C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC -382,C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O -383,CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O -384,C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C -385,C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C -386,CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O +360,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C +361,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C +362,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C +363,ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O +2: Crotafoline",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C +365,CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C +366,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O +367,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C +368,COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C +369,C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C +370,CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C +371,C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-] +372,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C +373,CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C +374,CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-] +375,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-] +376,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3 +377,C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C +378,CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C +379,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3 +380,CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C +3: Coromandalinine",CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C +382,CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C +383,CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C +384,CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C +385,C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C +386,COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C 387,C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2 -388,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,C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC -390,C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC -392,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C -395,CN1CC[C@H](C(=O)/C(=C\C1)/CO)O -396,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,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,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,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,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,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,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C -403,CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O -404,CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C -405,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,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,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,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,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 -411,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,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,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,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 -416,CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C -417,CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3 -418,CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C -419,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,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,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,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 -426,CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C -427,CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C -428,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,CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C -430,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,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,CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C -433,C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C -434,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,CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C -436,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,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,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,C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3 -440,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,C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO -442,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,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C -444,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,CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4 -446,C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O -447,C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-] +388,CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C +389,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C +390,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C +2: Crotalaburnine",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3 +392,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23 +4: Syneilesine",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +4: Tomentosine",CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C +395,OCC1=CCN(C)CC[C@H](C1=O)O +396,CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C +397,CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C +398,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +399,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +400,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C +401,CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C +402,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C +403,CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C +404,C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C +405,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C +406,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +407,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C +408,C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C +409,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C +2: O-Acetylcrotavernine",C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +411,CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +412,C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +413,CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C +414,CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C +2: Otonecin-jaconine",CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C +416,CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C +417,CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1 +418,CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C +419,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C +420,C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C +421,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C +422,CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C +4: Ligularizidine",CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C +2: Otonecine-diacetyljacoline",CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C +2: Otonecine-acetyljacoline",CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C +426,CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C +427,CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C +428,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C +429,CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C +430,CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C +431,C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C +432,C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C +433,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +434,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C +435,CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3 +436,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C +437,CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C +438,COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C +439,O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3 +440,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2 +441,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C +442,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2 +443,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2 +444,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2 +445,O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3 +446,OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O +447,C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C 448,CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C -449,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,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,CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C -452,C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4 -454,CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C -455,C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-] -456,CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O -457,C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C -458,CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C -459,CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-] -460,CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO -461,CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F -463,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,COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3 -465,CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C -466,CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C -467,CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C -468,CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC -469,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,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 -472,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,C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO -475,C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C -476,C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C -477,C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C -478,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO -479,C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO -480,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO -481,C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O -482,C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O -483,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O -484,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O -485,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,C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C -487,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 -489,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,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 -492,COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3 -493,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,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,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,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,C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4 -498,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,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,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,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,C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4 -503,C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O -504,CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O -505,C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O -506,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,C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5 -508,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,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,COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4 -511,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,C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C -513,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,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,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 -517,C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C -518,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,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,CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C -521,C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3 -522,CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C -523,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO -524,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,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,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,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,CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C -529,CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C -530,C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3 -531,C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O -532,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,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,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,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,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,CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O -538,CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O -539,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,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,C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O -542,C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O -543,C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C -544,C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O -545,CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO -546,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)OC(=O)/C(=C/C)/C)O -547,C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O -548,CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO -549,CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC -550,CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C -551,C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-] -552,C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@@]4(COC(=O)[C@@]([C@@]1(C)O)(C)O)[C@@H](C3)O4)C(=O)C(F)(F)F -553,C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C/C)/CO)[O-] -554,C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C -555,CCOCC1=C2[C@@H](CCN2C=C1)OCC -556,C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-] -557,C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)C -558,C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C -559,CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O -560,C[C@H]1[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C -561,C/C=C\1/C[C@H]([C@@](C(=O)OC[C@@H]2CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C -562,C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C -563,C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O -564,C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O -565,CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3 -566,CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O -567,C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O -568,CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3 -569,CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O -570,CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O)C -571,CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O)C -572,C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O -573,CC(=O)OC[C@H]1[C@@H](CN2[C@@H]1[C@@H]([C@H](C2)OC(=O)C)OC(=O)C)OC(=O)C -574,CC(=O)O[C@@H]1CN2C[C@@H]([C@H]([C@@H]2[C@H]1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C -575,C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO -576,CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O -577,C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C -578,CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O -579,CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O -580,CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O -582,CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O -583,CC=C(C)C(=O)OCC1C2CCCN2CC1O -584,CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O -585,C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O +449,O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2 +450,COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC +451,CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C +452,O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1 +1: Platynecine 7,9-acetate diester",CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C +454,O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C +455,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-] +456,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2 +457,O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2 +458,CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C +459,CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C +460,CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C +461,O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F +2: Mulgediifoline",O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C +463,O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C +464,COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1 +465,O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2 +466,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2 +467,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C +468,COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2 +469,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O +470,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O +2: Senampeline F",C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C +472,O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O +473,C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C +2: Neosarrine",C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C +475,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O +476,C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2 +477,C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C +478,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C +479,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C +480,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C +481,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O +482,C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C +483,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O +484,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C +485,O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1 +486,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2 +487,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C +2: Senampeline D",C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C +489,C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C +490,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C +2: Ligularinine",C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2 +492,COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1 +493,COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1 +494,C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C +495,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2 +496,ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C +497,O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1 +498,ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C +499,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3 +500,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-] +501,COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C +502,c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2 +503,O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1 +504,CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C +505,C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2 +506,O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1 +507,O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3 +508,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C +509,COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC +510,COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1 +511,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2 +512,C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C +513,COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C +514,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O +515,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C +2: Senampeline G",C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C +517,C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C +518,C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2 +519,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C +520,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C +521,O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2 +522,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C +523,OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C +524,CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C +525,O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C +526,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C +527,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C +528,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C +529,CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2 +530,OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1 +531,O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C +532,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C +533,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C +534,CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C +535,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C +536,CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C +537,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C +538,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C +539,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C +540,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C +541,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C +542,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C +543,CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C +544,O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C +545,CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C +546,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C +547,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C +548,OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C +549,CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC +550,CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C +551,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C +552,O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F +553,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C +554,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O +555,CCOCc1ccn2c1[C@H](OCC)CC2 +556,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C +557,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3 +558,O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2 +559,O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O +560,CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O +561,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2 +562,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2 +563,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2 +564,O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C +565,CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C +566,CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C +567,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C +568,CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1 +569,CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1 +570,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O +571,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O +572,OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-] +573,CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C +574,CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C +575,OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C +576,CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C +577,CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C +578,CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C +579,CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C +580,CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C +6: Cynaustraline",CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C +582,CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C +583,CC=C(C(=O)OCC1C(O)CN2C1CCC2)C +584,CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O +585,C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O 586,CC(=O)OC[C@@H]1CCN2[C@H]1CCC2 -587,CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2 -588,CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O +587,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C +588,CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C 589,CCCC(=O)OCC1CCN2C1CCC2 -590,C/C=C(/C)\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 +590,C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C +591,C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C +592,C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C +593,O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2 +594,C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C +595,C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C +596,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C +597,CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C +598,CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C +599,C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C +600,COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O 601,CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2 -602,C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O +602,C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C diff --git a/scripts/carcinogenicity2csv.rb b/scripts/carcinogenicity2csv.rb index 9501bdc..bed0907 100755 --- a/scripts/carcinogenicity2csv.rb +++ b/scripts/carcinogenicity2csv.rb @@ -1,5 +1,5 @@ #!/usr/bin/env ruby -require_relative '../../lazar/lib/lazar.rb' +#require_relative '../../lazar/lib/lazar.rb' i = 0 activities = [] diff --git a/scripts/convert_pa.rb b/scripts/convert_pa.rb index 00b4831..779aded 100755 --- a/scripts/convert_pa.rb +++ b/scripts/convert_pa.rb @@ -1,11 +1,12 @@ #!/usr/bin/env ruby +require_relative '../../lazar/lib/lazar.rb' 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 + c = OpenTox::Compound.from_smiles tokens.last + puts "#{tokens[0]},#{c.smiles}" + rescue #=> e + STDERR.puts $_ end end |