UCSF
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Analogs

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Popular Name: (3S,5S)-3-amino-5-phenyl-tetrahydrofuran-2-one (3S,5S)-3-amino-5-phenyl-tetrahy…

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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) 0.75 3.43 -7.35 2 3 0 52 177.203 1 ↓

Analogs

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Popular Name: (3S,5R)-3-amino-5-phenyl-tetrahydrofuran-2-one (3S,5R)-3-amino-5-phenyl-tetrahy…

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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) 0.75 3.41 -7.05 2 3 0 52 177.203 1 ↓

Analogs

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Popular Name: (3R,5S)-3-amino-5-phenyl-tetrahydrofuran-2-one (3R,5S)-3-amino-5-phenyl-tetrahy…

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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) 0.75 3.44 -7.7 2 3 0 52 177.203 1 ↓

Analogs

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Popular Name: (3S,5S)-3-amino-5-(p-tolyl)tetrahydrofuran-2-one (3S,5S)-3-amino-5-(p-tolyl)tetra…

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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) 1.20 4.1 -7.41 2 3 0 52 191.23 1 ↓
Lo Low (pH 4.5-6) 1.20 4.42 -51.01 3 3 1 54 192.238 1 ↓

Analogs

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Popular Name: (3R,5R)-3-amino-5-(4-methoxyphenyl)tetrahydrofuran-2-one (3R,5R)-3-amino-5-(4-methoxyphen…

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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) 0.81 2.64 -9.46 2 4 0 62 207.229 2 ↓
Lo Low (pH 4.5-6) 0.81 3.02 -53.43 3 4 1 63 208.237 2 ↓

Analogs

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Popular Name: (2S,3S)-3-bromo-2-methyl-5-oxo-2-phenyl-tetrahydrofuran-3-carboxylic (2S,3S)-3-bromo-2-methyl-5-oxo-2…

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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) 2.38 6.85 -40.42 0 4 -1 66 298.112 2 ↓

Analogs

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Popular Name: (2R,3S)-3-bromo-2-methyl-5-oxo-2-phenyl-tetrahydrofuran-3-carboxylic (2R,3S)-3-bromo-2-methyl-5-oxo-2…

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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) 2.38 6.79 -39.72 0 4 -1 66 298.112 2 ↓

Analogs

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Popular Name: (2S,3R)-3-bromo-2-methyl-5-oxo-2-phenyl-tetrahydrofuran-3-carboxylic (2S,3R)-3-bromo-2-methyl-5-oxo-2…

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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) 2.38 6.82 -39.98 0 4 -1 66 298.112 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-bromo-2-methyl-5-oxo-2-phenyl-tetrahydrofuran-3-carboxylic (2R,3R)-3-bromo-2-methyl-5-oxo-2…

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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) 2.38 6.78 -37.67 0 4 -1 66 298.112 2 ↓

Parameters Provided:

ring.id = 175083
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 = 175083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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