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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44514070
44514070
20950919
20950919
32066501
32066501
21841305
21841305

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-4-amine 1-[(9-chloro-3,4-dihydro-2H-1,5-…

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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) 1.59 3.74 -45.82 3 4 1 49 297.806 2 ↓
Mid Mid (pH 6-8) 1.59 6 -115.79 4 4 2 51 298.814 2 ↓

Analogs

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Popular Name: (2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-piperidyl)ethanamine (2S)-2-(9-chloro-3,4-dihydro-2H-…

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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 6.69 -127.92 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.22 6.97 -35.37 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.22 4.98 -53.49 3 4 1 49 311.833 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-piperidyl)ethanamine (2R)-2-(9-chloro-3,4-dihydro-2H-…

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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 6.7 -130.14 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.22 6.35 -38.13 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.22 4.85 -51.91 3 4 1 49 311.833 3 ↓

Parameters Provided:

ring.id = 110115
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 = 110115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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