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Analogs

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

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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) 3.05 9.82 -40.54 1 7 1 66 374.49 5 ↓
Hi High (pH 8-9.5) 3.05 7.91 -10.98 0 7 0 65 373.482 5 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-(3,5-dim…

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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) 3.45 9.21 -36.8 1 7 1 66 374.49 5 ↓
Hi High (pH 8-9.5) 3.45 7.3 -9.89 0 7 0 65 373.482 5 ↓

Analogs

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

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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) 4.06 11.11 -36.14 1 5 1 48 348.883 3 ↓
Hi High (pH 8-9.5) 4.06 9.2 -9.49 0 5 0 46 347.875 3 ↓

Analogs

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

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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) 3.40 10.6 -36 1 5 1 48 314.438 3 ↓
Hi High (pH 8-9.5) 3.40 8.69 -9.21 0 5 0 46 313.43 3 ↓

Analogs

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Popular Name: 3-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethyl-aniline 3-[3-(azepan-1-ylmethyl)-[1,2,4]…

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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) 3.48 11 -36.23 1 6 1 51 357.507 4 ↓
Hi High (pH 8-9.5) 3.48 9.11 -9.14 0 6 0 50 356.499 4 ↓

Analogs

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

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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) 3.57 10.67 -37.94 1 5 1 48 332.428 3 ↓
Hi High (pH 8-9.5) 3.57 8.76 -8.9 0 5 0 46 331.42 3 ↓

Analogs

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

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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) 4.08 11.12 -37.54 1 5 1 48 348.883 3 ↓
Hi High (pH 8-9.5) 4.08 9.21 -8.49 0 5 0 46 347.875 3 ↓

Analogs

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

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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) 4.03 11.25 -34.47 1 5 1 48 348.883 3 ↓
Hi High (pH 8-9.5) 4.03 9.35 -10.56 0 5 0 46 347.875 3 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-(azepan-1-ylmethyl)-6-(3,4,5-t…

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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) 3.04 9.75 -42.36 1 8 1 75 404.516 6 ↓
Hi High (pH 8-9.5) 3.04 7.84 -11 0 8 0 74 403.508 6 ↓

Analogs

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

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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) 4.69 11.76 -35.13 1 5 1 48 383.328 3 ↓
Hi High (pH 8-9.5) 4.69 9.86 -8.98 0 5 0 46 382.32 3 ↓

Analogs

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

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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) 4.19 11.22 -36.16 1 5 1 48 393.334 3 ↓
Hi High (pH 8-9.5) 4.19 9.31 -9.47 0 5 0 46 392.326 3 ↓

Analogs

40287459
40287459

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

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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) 3.22 10.15 -37.58 1 7 1 66 374.49 5 ↓
Hi High (pH 8-9.5) 3.22 8.26 -12.28 0 7 0 65 373.482 5 ↓

Analogs

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

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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) 3.52 10.72 -34.96 1 5 1 48 332.428 3 ↓
Hi High (pH 8-9.5) 3.52 8.82 -11.75 0 5 0 46 331.42 3 ↓

Analogs

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

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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) 3.54 10.67 -36.54 1 5 1 48 332.428 3 ↓
Hi High (pH 8-9.5) 3.54 8.76 -10.01 0 5 0 46 331.42 3 ↓

Analogs

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

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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) 3.46 9.91 -37.03 1 6 1 57 344.464 4 ↓
Hi High (pH 8-9.5) 3.46 8 -9.69 0 6 0 56 343.456 4 ↓

Analogs

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

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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) 3.45 9.46 -36.79 1 7 1 66 374.49 5 ↓
Hi High (pH 8-9.5) 3.45 7.55 -11.63 0 7 0 65 373.482 5 ↓

Analogs

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

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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) 3.44 9.9 -37.87 1 6 1 57 344.464 4 ↓
Hi High (pH 8-9.5) 3.44 7.99 -9.62 0 6 0 56 343.456 4 ↓

Parameters Provided:

ring.id = 582570
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 = 582570 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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