UCSF
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Analogs

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Popular Name: (2S,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-ol (2S,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.42 2.92 -7.76 1 4 0 48 250.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-ol (2R,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.42 3.01 -7.32 1 4 0 48 250.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-ol (2S,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.42 3.03 -7.57 1 4 0 48 250.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-ol (2R,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.42 2.87 -7.87 1 4 0 48 250.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-amine (2S,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.92 3.5 -50.73 3 4 1 55 250.318 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-amine (2R,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.92 3.65 -50.64 3 4 1 55 250.318 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-amine (2S,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.92 3.67 -51.58 3 4 1 55 250.318 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)tetrahydropyran-4-amine (2R,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 0.92 3.46 -49.13 3 4 1 55 250.318 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-tetrahydropyran-4-amine (2S,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.83 5.21 -45.55 2 4 1 44 264.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-tetrahydropyran-4-amine (2S,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.83 5.39 -46.03 2 4 1 44 264.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-tetrahydropyran-4-amine (2R,4R)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.83 5.37 -45.09 2 4 1 44 264.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-tetrahydropyran-4-amine (2R,4S)-2-(3,4-dihydro-2H-1,5-be…

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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) 1.83 5.17 -43.95 2 4 1 44 264.345 2 ↓

Parameters Provided:

ring.id = 539540
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 = 539540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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