UCSF
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Analogs

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Popular Name: (3S)-N-(1H-imidazol-5-ylmethyl)-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-(1H-imidazol-5-ylmethyl)-…

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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) -0.31 0.32 -46.35 3 5 1 76 230.313 3 ↓
Mid Mid (pH 6-8) -0.31 -0.15 -15 2 5 0 75 229.305 3 ↓
Mid Mid (pH 6-8) -0.31 1.01 -61.29 3 5 1 79 230.313 3 ↓

Analogs

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Popular Name: (3R)-N-(1H-imidazol-5-ylmethyl)-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-(1H-imidazol-5-ylmethyl)-…

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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) -0.31 0.36 -45.84 3 5 1 76 230.313 3 ↓
Mid Mid (pH 6-8) -0.31 -0.1 -15.48 2 5 0 75 229.305 3 ↓
Mid Mid (pH 6-8) -0.31 1.02 -60.32 3 5 1 79 230.313 3 ↓

Analogs

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Popular Name: (3R)-N-allyl-N-[(2,3-dimethylimidazol-4-yl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-allyl-N-[(2,3-dimethylimi…

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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) 0.74 3.27 -38.97 1 5 1 56 298.432 5 ↓
Mid Mid (pH 6-8) 0.74 2.79 -14.32 0 5 0 55 297.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-allyl-N-[(2,3-dimethylimidazol-4-yl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-allyl-N-[(2,3-dimethylimi…

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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) 0.74 2.96 -42.53 1 5 1 56 298.432 5 ↓
Mid Mid (pH 6-8) 0.74 2.49 -16.13 0 5 0 55 297.424 5 ↓

Parameters Provided:

ring.id = 152472
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 = 152472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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