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Analogs

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Popular Name: (3aS,6aR)-5-allylsulfonyl-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-allylsulfonyl-3-[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) 1.91 -2.74 -29.83 0 6 0 67 354.403 6 ↓

Analogs

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Popular Name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(2-methylsulfanylacetyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]o (3aS,6aR)-3-[2-(3-chlorophenyl)e…

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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) 2.22 8.7 -19.79 0 5 0 50 354.859 5 ↓

Analogs

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Popular Name: 2-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-5-yl]acetic 2-[(3aS,6aR)-3-[2-(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) 0.11 7.9 -47.07 1 7 0 83 320.345 6 ↓
Mid Mid (pH 6-8) 0.11 5.64 -53.87 0 7 -1 82 319.337 6 ↓

Analogs

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Popular Name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(3-methylbut-2-enyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxaz (3aS,6aR)-3-[2-(4-methoxyphenyl)…

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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) 3.46 9.96 -53.02 1 5 1 43 331.436 6 ↓
Hi High (pH 8-9.5) 3.46 7.62 -14.25 0 5 0 42 330.428 6 ↓

Parameters Provided:

ring.id = 60525
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 = 60525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60525&filter.purchasability=annotated

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