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Analogs

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Popular Name: 1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-3-methylsulfanyl-propan-1-one 1-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 3.95 2.14 -12.79 0 4 0 46 392.524 6 ↓

Analogs

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Popular Name: N-[2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)ethyl]acetamide N-[2-(3-benzhydryl-6,7-dihydro-4…

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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) 2.98 10.85 -61.28 2 5 1 60 376.48 6 ↓
Mid Mid (pH 6-8) 2.98 8.64 -16.37 1 5 0 58 375.472 6 ↓

Analogs

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Popular Name: 2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)ethylurea 2-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 2.89 8.07 -62.19 4 6 1 86 377.468 6 ↓
Mid Mid (pH 6-8) 2.89 5.84 -17.08 3 6 0 84 376.46 6 ↓

Analogs

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Popular Name: 3-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propan-1-ol 3-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 3.47 9.95 -52.95 2 4 1 51 349.454 6 ↓
Mid Mid (pH 6-8) 3.47 7.71 -11.02 1 4 0 49 348.446 6 ↓

Analogs

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Popular Name: (2R)-2-amino-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-3-hydroxy-propan-1-one (2R)-2-amino-1-(3-benzhydryl-6,7…

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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) 1.38 5.46 -51.85 4 6 1 94 378.452 5 ↓
Mid Mid (pH 6-8) 1.38 5.1 -14.86 3 6 0 93 377.444 5 ↓

Analogs

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Popular Name: (2R)-2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-N-ethyl-N-methyl-propanamide (2R)-2-(3-benzhydryl-6,7-dihydro…

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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) 3.89 13.39 -52.26 1 5 0 51 404.534 6 ↓
Mid Mid (pH 6-8) 3.89 11.05 -14.93 0 5 0 50 403.526 6 ↓

Analogs

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Popular Name: (2S)-2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-N-ethyl-N-methyl-propanamide (2S)-2-(3-benzhydryl-6,7-dihydro…

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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) 3.89 13.44 -51.7 1 5 1 51 404.534 6 ↓
Mid Mid (pH 6-8) 3.89 11.31 -15.35 0 5 0 50 403.526 6 ↓

Analogs

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Popular Name: (2S)-2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propanoic (2S)-2-(3-benzhydryl-6,7-dihydro…

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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) 1.95 13.07 -37.72 1 5 0 71 362.429 5 ↓
Mid Mid (pH 6-8) 1.95 10.58 -46.1 0 5 -1 69 361.421 5 ↓

Analogs

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Popular Name: (2R)-2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propanoic (2R)-2-(3-benzhydryl-6,7-dihydro…

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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) 1.95 13.1 -38.72 1 5 0 71 362.429 5 ↓
Mid Mid (pH 6-8) 1.95 10.98 -51.43 0 5 -1 69 361.421 5 ↓

Analogs

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Popular Name: 6-amino-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)hexan-1-one 6-amino-1-(3-benzhydryl-6,7-dihy…

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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) 3.51 11.31 -55.97 3 5 1 74 404.534 8 ↓

Analogs

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Popular Name: 2-amino-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)ethanone 2-amino-1-(3-benzhydryl-6,7-dihy…

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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) 1.96 8.26 -59.7 3 5 1 74 348.426 4 ↓
Mid Mid (pH 6-8) 1.96 7.85 -15.26 2 5 0 72 347.418 4 ↓

Analogs

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Popular Name: 2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)ethanol 2-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 3.20 9.28 -49.14 2 4 1 51 335.427 5 ↓
Hi High (pH 8-9.5) 3.20 6.97 -11.17 1 4 0 49 334.419 5 ↓

Analogs

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Popular Name: 2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-N-ethyl-N-methyl-acetamide 2-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 3.56 13.16 -55.57 1 5 1 51 390.507 6 ↓
Mid Mid (pH 6-8) 3.56 10.98 -15.41 0 5 0 50 389.499 6 ↓

Analogs

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Popular Name: 1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-3-hydroxy-propan-1-one 1-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 2.79 8.27 -14.39 1 5 0 67 362.429 5 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-3-hydroxy-propan-1-one (2S)-2-amino-1-(3-benzhydryl-6,7…

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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) 1.38 5.39 -52.18 4 6 1 94 378.452 5 ↓
Mid Mid (pH 6-8) 1.38 4.99 -14.14 3 6 0 93 377.444 5 ↓

Analogs

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Popular Name: (2S)-2-amino-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propan-1-one (2S)-2-amino-1-(3-benzhydryl-6,7…

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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) 2.36 8.66 -56.59 3 5 1 74 362.453 4 ↓
Mid Mid (pH 6-8) 2.36 8.35 -14.4 2 5 0 72 361.445 4 ↓

Analogs

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Popular Name: (2S)-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propan-2-ol (2S)-1-(3-benzhydryl-6,7-dihydro…

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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) 3.56 10.05 -51.06 2 4 1 51 349.454 5 ↓
Hi High (pH 8-9.5) 3.56 7.77 -10.74 1 4 0 49 348.446 5 ↓

Analogs

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Popular Name: (2R)-1-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propan-2-ol (2R)-1-(3-benzhydryl-6,7-dihydro…

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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) 3.56 10.08 -51.21 2 4 1 51 349.454 5 ↓
Hi High (pH 8-9.5) 3.56 7.83 -10.69 1 4 0 49 348.446 5 ↓

Analogs

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Popular Name: 2-(3-benzhydryl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-N-ethyl-acetamide 2-(3-benzhydryl-6,7-dihydro-4H-i…

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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) 3.82 11.07 -55.79 2 5 1 60 376.48 6 ↓

Parameters Provided:

ring.id = 51025
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 51025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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