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Analogs

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Popular Name: (3aR,5S,7aS)-2-(3-methyl-5-nitro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(3-methyl-5-nitro…

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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) 1.78 6.9 -48.79 3 6 1 90 277.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,7aS)-2-(3-methyl-5-nitro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(3-methyl-5-nitro…

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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) 1.78 6.9 -45.9 3 6 1 90 277.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5S,7aS)-2-(3-fluoro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5S,7aS)-2-(3-fluoro-2-pyrid…

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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) 1.40 5.12 -47.56 3 3 1 44 236.314 1 ↓
Lo Low (pH 4.5-6) 1.40 5.5 -91.6 4 3 2 45 237.322 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,5R,7aS)-2-(3-fluoro-2-pyridyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (3aR,5R,7aS)-2-(3-fluoro-2-pyrid…

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Activity (Go SEA)

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) 1.40 5.12 -45.59 3 3 1 44 236.314 1 ↓
Lo Low (pH 4.5-6) 1.40 5.53 -89.24 4 3 2 45 237.322 1 ↓

Parameters Provided:

ring.id = 22579
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 = 22579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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