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Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)isoxazole-3-carboxylic 5-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.54 4.86 -48.29 0 6 -1 79 273.268 3 ↓
Mid Mid (pH 6-8) 1.54 6.94 -66.03 1 6 0 80 274.276 3 ↓

Analogs

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Popular Name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)isoxazol-3-yl]-N-methyl-methanamine 1-[5-(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) 1.53 4.17 -45.43 2 5 1 55 274.344 4 ↓
Hi High (pH 8-9.5) 1.53 2.71 -7.66 1 5 0 51 273.336 4 ↓
Mid Mid (pH 6-8) 1.53 6.25 -101.74 3 5 2 56 275.352 4 ↓

Analogs

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Popular Name: N-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(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) 1.91 5.03 -44.5 2 5 1 55 288.371 5 ↓
Hi High (pH 8-9.5) 1.91 3.65 -7.48 1 5 0 51 287.363 5 ↓
Mid Mid (pH 6-8) 1.91 7.12 -101.76 3 5 2 56 289.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)isoxazol-3-yl]methanamine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.16 2.3 -51.03 3 5 1 66 260.317 3 ↓
Hi High (pH 8-9.5) 1.16 1.89 -8.14 2 5 0 65 259.309 3 ↓
Mid Mid (pH 6-8) 1.16 4.38 -106.79 4 5 2 67 261.325 3 ↓

Parameters Provided:

ring.id = 333405
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 = 333405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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