UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]triazole-4-carboxylic 1-[2-(3,5-dihydro-2H-1,4-benzoxa…

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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) 0.96 6.34 -73.39 1 7 0 85 288.307 4 ↓
Mid Mid (pH 6-8) 0.96 4.27 -51.04 0 7 -1 83 287.299 4 ↓

Analogs

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Popular Name: 1-[1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]triazol-4-yl]-N-methyl-methanamine 1-[1-[2-(3,5-dihydro-2H-1,4-benz…

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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) 0.95 5.78 -100.33 3 6 2 61 289.383 5 ↓
Mid Mid (pH 6-8) 0.95 3.7 -46.12 2 6 1 60 288.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]triazol-4-yl]methanamine [1-[2-(3,5-dihydro-2H-1,4-benzox…

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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) 0.57 3.91 -104.94 4 6 2 72 275.356 4 ↓
Hi High (pH 8-9.5) 0.57 1.42 -12.12 2 6 0 69 273.34 4 ↓
Mid Mid (pH 6-8) 0.57 1.83 -51.33 3 6 1 71 274.348 4 ↓

Parameters Provided:

ring.id = 333412
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 = 333412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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