diff options
Diffstat (limited to 'tables/pa-table.csv')
-rw-r--r-- | tables/pa-table.csv | 376 |
1 files changed, 188 insertions, 188 deletions
diff --git a/tables/pa-table.csv b/tables/pa-table.csv index 7cefd04..74fb8e2 100644 --- a/tables/pa-table.csv +++ b/tables/pa-table.csv @@ -1,35 +1,35 @@ -ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Macrocyclic-diester,Monoester,Diester,CID,SMILES,Canonical SMILES,Measured,lazar-MP2D,lazar-MP2D-high-confidence,lazar-CDK,lazar-CDK-high-confidence,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.LR-sgd,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.LR-scikit,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.NN,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.rf,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.SVM,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.LR-sgd,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.LR-scikit,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.NN,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.rf,TF-pyrrolizidine-alkaloids/cdk/tensoRFlow/pred.SVM +ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary 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283,1,0,0,0,0,1,0,1,0,91747606,"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","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",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 284,1,0,0,0,0,1,0,0,1,91747608,"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","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",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 @@ -289,8 +289,8 @@ ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Ma 288,1,0,0,0,0,1,0,0,1,91748009,"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","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",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 289,1,0,0,0,0,1,0,0,1,91748011,"C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O","C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 290,1,0,0,0,0,1,0,0,1,91748012,"CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C","CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 -291,1,0,0,0,0,1,0,0,1,91749686,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O","C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C",,1,T,0,F,0,0,1,0,0,0,0,1,0,0 -292,1,0,0,0,0,1,1,0,0,91749687,"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","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",,0,T,0,F,1,1,1,0,0,1,1,1,0,0 +291,1,0,0,0,0,1,0,0,1,91749686,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O","C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C",,1,T,0,F,0,0,0,0,0,0,0,1,0,0 +292,1,0,0,0,0,1,1,0,0,91749687,"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","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",,0,T,0,F,0,0,0,0,0,1,1,1,0,0 293,1,0,0,0,0,1,0,1,0,91749688,"CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O","CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 294,1,0,0,0,0,1,0,1,0,91749690,"CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O","CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 295,1,0,0,0,0,1,1,0,0,91749691,"C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C","CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 @@ -302,12 +302,12 @@ ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Ma 301,1,0,0,0,0,1,0,1,0,91751314,"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","O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 302,1,0,0,0,0,1,0,0,1,91751316,"CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O","CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 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308,1,0,0,0,0,1,1,0,0,91753270,"CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C","CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 -309,1,0,0,0,0,1,1,0,0,91753274,"CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O","CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C",,0,T,0,F,0,1,0,0,0,0,1,0,0,0 +309,1,0,0,0,0,1,1,0,0,91753274,"CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O","CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C",,0,T,0,F,1,1,0,0,0,0,1,0,0,0 310,1,0,0,0,0,1,0,0,1,91753673,"C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C","C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C",,0,T,0,F,0,0,0,0,0,0,0,0,0,0 311,1,0,0,0,0,1,0,0,0,92167309,"C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O","C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O",,,,1,F,0,0,0,0,0,0,0,0,0,0 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470,0,0,1,0,0,1,1,0,0,5281745,"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","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",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 -471,0,0,0,0,1,0,0,0,1,5281749,"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","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",,,,0,F,0,0,0,0,0,0,0,0,0,0 +471,0,0,0,0,1,0,0,0,1,5281749,"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","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",,,,0,F,1,1,0,0,0,0,0,0,0,0 472,0,0,1,0,0,1,1,0,0,5320938,"C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C","O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 473,0,0,1,0,0,1,0,0,1,5321137,"C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO","C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 474,0,0,1,0,0,1,0,0,1,5352420,"C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO","C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 475,0,0,1,0,0,1,1,0,0,5916866,"C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C","C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 -476,0,0,0,0,1,0,1,0,0,6124067,"C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C","C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2",,0,F,1,F,1,1,1,0,0,1,1,1,0,0 +476,0,0,0,0,1,0,1,0,0,6124067,"C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C","C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2",,0,F,1,F,0,0,0,0,0,1,1,1,0,0 477,0,0,1,0,0,1,0,0,1,6428018,"C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C","C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 478,0,0,1,0,0,1,0,1,0,6428020,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO","OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 479,0,0,1,0,0,1,0,1,0,6428026,"C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO","OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 @@ -484,15 +484,15 @@ ID,Retronecine,Otonecine,Platynecine,N-oxide,Dehydropyrrolizidine,Tertiary PA,Ma 483,0,0,1,0,0,1,0,0,1,6429062,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O","OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 484,0,0,1,0,0,1,0,0,1,6429063,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O","C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C",,1,F,0,F,0,0,0,0,0,0,0,0,0,0 485,0,0,1,0,0,1,0,0,1,6440039,"C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4","O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1",,0,F,0,F,0,0,0,0,0,0,0,0,0,0 -486,0,0,0,0,1,0,1,0,0,6441496,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C","C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2",,0,F,0,F,0,1,0,0,0,0,1,0,0,0 -487,0,0,1,0,0,1,1,0,0,6442293,"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","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",,0,F,0,F,1,1,1,0,0,1,1,1,0,0 -488,0,0,0,0,1,0,0,0,1,6442685,"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","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",,,,0,F,0,0,0,0,0,0,0,0,0,0 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