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Analogs

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Popular Name: (3aR,4R,7aR)-2-[3-[2-(4-chlorophenyl)-2-oxo-ethoxy]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1, (3aR,4R,7aR)-2-[3-[2-(4-chloroph…

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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) 4.05 12.22 -16.19 0 5 0 64 409.869 5 ↓
Ref Reference (pH 7) 4.05 12.48 -17.23 0 5 0 64 409.869 5 ↓

Analogs

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Popular Name: (3aR,4S,7aR)-2-[3-[2-(4-chlorophenyl)-2-oxo-ethoxy]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1, (3aR,4S,7aR)-2-[3-[2-(4-chloroph…

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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) 4.05 12.41 -16.05 0 5 0 64 409.869 5 ↓
Ref Reference (pH 7) 4.05 12.45 -17.85 0 5 0 64 409.869 5 ↓

Analogs

4545007
4545007

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Popular Name: (3aS,4R,7aR)-4-methyl-2-[3-[(1R)-1-methyl-2-oxo-2-(p-tolyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoind (3aS,4R,7aR)-4-methyl-2-[3-[(1R)…

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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) 4.19 12.99 -16.56 0 5 0 64 403.478 5 ↓

Analogs

4545007
4545007

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R,7aR)-4-methyl-2-[3-[(1S)-1-methyl-2-oxo-2-(p-tolyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoind (3aS,4R,7aR)-4-methyl-2-[3-[(1S)…

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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) 4.19 12.99 -16.58 0 5 0 64 403.478 5 ↓

Parameters Provided:

ring.id = 41891
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 = 41891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41891&filter.purchasability=annotated

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