UCSF
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Analogs

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Popular Name: 2-[(5-hydroxy-4-oxo-pyran-2-yl)methylsulfanyl]pyridine-4-carboxylic 2-[(5-hydroxy-4-oxo-pyran-2-yl)m…

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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) 0.93 4.34 -54.86 1 6 -1 103 278.265 4 ↓
Mid Mid (pH 6-8) 0.93 5.21 -98.8 0 6 -2 106 277.257 4 ↓

Analogs

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Popular Name: 2-[(3-amino-2-pyridyl)sulfanylmethyl]-5-hydroxy-pyran-4-one 2-[(3-amino-2-pyridyl)sulfanylme…

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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) 0.50 1.73 -16.53 3 5 0 89 250.279 3 ↓
Mid Mid (pH 6-8) 0.50 2.6 -53.47 2 5 -1 92 249.271 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-2-pyridyl)sulfanylmethyl]-5-hydroxy-pyran-4-one 2-[(5-amino-2-pyridyl)sulfanylme…

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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) 0.72 1.67 -16.63 3 5 0 89 250.279 3 ↓
Mid Mid (pH 6-8) 0.72 2.53 -54.09 2 5 -1 92 249.271 3 ↓

Analogs

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Popular Name: 2-[(5-hydroxy-4-oxo-pyran-2-yl)methylsulfanyl]-4,6-dimethyl-pyridine-3-carboxylic 2-[(5-hydroxy-4-oxo-pyran-2-yl)m…

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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) 1.41 5.61 -61.86 1 6 -1 103 306.319 4 ↓
Mid Mid (pH 6-8) 1.41 6.48 -114.34 0 6 -2 106 305.311 4 ↓

Analogs

38189931
38189931

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Popular Name: 6-[(5-hydroxy-4-oxo-pyran-2-yl)methylsulfanyl]pyridine-3-carboxylic 6-[(5-hydroxy-4-oxo-pyran-2-yl)m…

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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) 0.64 4.32 -53.67 1 6 -1 103 278.265 4 ↓
Mid Mid (pH 6-8) 0.64 5.19 -95.61 0 6 -2 106 277.257 4 ↓

Parameters Provided:

ring.id = 519930
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 = 519930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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