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Popular Name: N-[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(5R)-8-bromo-2,3,4,5-tetrahyd…

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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) 3.39 7.54 -7.18 1 4 0 39 350.26 2 ↓
Mid Mid (pH 6-8) 3.39 7.67 -29.82 2 4 1 40 351.268 2 ↓

Analogs

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Popular Name: N-[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(5S)-8-bromo-2,3,4,5-tetrahyd…

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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) 3.39 7.2 -7.53 1 4 0 39 350.26 2 ↓
Mid Mid (pH 6-8) 3.39 7.33 -28.66 2 4 1 40 351.268 2 ↓

Analogs

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Popular Name: 1,3,5-trimethyl-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrazol-4-amine 1,3,5-trimethyl-N-[(5S)-9-methyl…

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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) 3.01 7.69 -7.23 1 4 0 39 285.391 2 ↓
Mid Mid (pH 6-8) 3.01 7.82 -27.64 2 4 1 40 286.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrazol-4-amine 1,3,5-trimethyl-N-[(5R)-9-methyl…

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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) 3.01 7.34 -7.83 1 4 0 39 285.391 2 ↓
Mid Mid (pH 6-8) 3.01 7.46 -26.77 2 4 1 40 286.399 2 ↓

Parameters Provided:

ring.id = 550370
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 = 550370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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