UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methoxy-phe [(3aR,5R,6S,7aS)-5,6-dihydroxy-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 1.45 -14.61 2 5 0 70 327.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,1,2,2-tetrafluoroetho [(3aR,5S,6S,7aS)-5,6-dihydroxy-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 3.7 -15.21 2 5 0 70 377.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methyl-phenyl)methanone [(3aR,5S,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 6.29 -52.72 3 4 1 57 289.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methyl-phenyl)methanone [(3aR,5R,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 6.12 -51.1 3 4 1 57 289.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-fluoro-2-methyl-phenyl)methanone [(3aR,5S,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.01 -49.37 3 3 1 48 277.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-fluoro-2-methyl-phenyl)methanone [(3aR,5R,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 5.98 -49.23 3 3 1 48 277.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4,5-trifluorophenyl)methanone [(3aR,5S,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 5.42 -51.23 3 3 1 48 299.316 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4,5-trifluorophenyl)methanone [(3aR,5R,7aS)-5-amino-1,3,3a,4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 5.35 -52.22 3 3 1 48 299.316 1 ↓

Parameters Provided:

ring.id = 29323
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 29323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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