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Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(2-meth…

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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) 3.27 11 -38.11 1 6 1 57 358.491 5 ↓
Hi High (pH 8-9.5) 3.27 9.09 -12.09 0 6 0 56 357.483 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(3-meth…

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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) 3.29 10.93 -37.91 1 6 1 57 358.491 5 ↓
Hi High (pH 8-9.5) 3.29 9.02 -12.44 0 6 0 56 357.483 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(3,4-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(3,4-di…

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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) 3.69 11.49 -37.78 1 6 1 57 372.518 5 ↓
Hi High (pH 8-9.5) 3.69 9.58 -12.36 0 6 0 56 371.51 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(1S)-1-…

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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) 3.23 10.78 -38.84 1 6 1 57 358.491 5 ↓
Hi High (pH 8-9.5) 3.23 8.87 -9.63 0 6 0 56 357.483 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(1R)-1-…

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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) 3.23 10.77 -38.01 1 6 1 57 358.491 5 ↓
Hi High (pH 8-9.5) 3.23 8.85 -9.84 0 6 0 56 357.483 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(4-meth…

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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) 3.32 10.92 -37.79 1 6 1 57 358.491 5 ↓
Hi High (pH 8-9.5) 3.32 9.01 -12.28 0 6 0 56 357.483 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(2-isopropyl-5-methyl-phenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiaz 3-(azepan-1-ylmethyl)-6-[(2-isop…

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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) 4.29 12.94 -37.9 1 6 1 57 400.572 6 ↓
Hi High (pH 8-9.5) 4.29 11.03 -11.74 0 6 0 56 399.564 6 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(4-chlo…

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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) 3.55 10.77 -40.04 1 6 1 57 378.909 5 ↓
Hi High (pH 8-9.5) 3.55 8.86 -13.01 0 6 0 56 377.901 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[1-(4-chlorophenoxy)-1-methyl-ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol 3-(azepan-1-ylmethyl)-6-[1-(4-ch…

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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) 4.36 11.71 -39.88 1 6 1 57 406.963 5 ↓
Hi High (pH 8-9.5) 4.36 9.81 -9.25 0 6 0 56 405.955 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(2,4-di…

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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) 4.15 11.32 -39.94 1 6 1 57 413.354 5 ↓
Hi High (pH 8-9.5) 4.15 9.41 -14.85 0 6 0 56 412.346 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(4-meth…

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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) 2.92 9.54 -40.04 1 7 1 66 374.49 6 ↓
Hi High (pH 8-9.5) 2.92 7.63 -13.65 0 7 0 65 373.482 6 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-[(3-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-[(3-meth…

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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) 2.90 9.55 -39.37 1 7 1 66 374.49 6 ↓
Hi High (pH 8-9.5) 2.90 7.65 -15.01 0 7 0 65 373.482 6 ↓

Parameters Provided:

ring.id = 506771
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 = 506771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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