UCSF
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Analogs

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Popular Name: 2-[(2S)-1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]pyridine 2-[(2S)-1-(1,4-dithiepan-6-yl)py…

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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) 2.06 9.08 -28.87 1 2 1 17 281.47 2 ↓
Mid Mid (pH 6-8) 2.06 6.73 -5.69 0 2 0 16 280.462 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1,4-dithiepan-6-yl)pyrrolidin-2-yl]pyridine 2-[(2R)-1-(1,4-dithiepan-6-yl)py…

Find On: PubMed — Wikipedia — Google

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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) 2.06 8.83 -29 1 2 1 17 281.47 2 ↓
Mid Mid (pH 6-8) 2.06 6.66 -4.38 0 2 0 16 280.462 2 ↓

Parameters Provided:

ring.id = 398588
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 = 398588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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