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Analogs

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Popular Name: (6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-carbaldehyde (6R)-6-phenyl-4,5,6,7-tetrahydro…

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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) 2.86 6.74 -13.23 1 3 0 46 226.279 2 ↓

Analogs

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Popular Name: (6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-carbaldehyde (6S)-6-phenyl-4,5,6,7-tetrahydro…

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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) 2.86 6.74 -13.22 1 3 0 46 226.279 2 ↓

Analogs

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Popular Name: [(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanol [(6R)-6-phenyl-4,5,6,7-tetrahydr…

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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) 2.41 4.97 -29.33 3 3 1 50 229.303 2 ↓
Hi High (pH 8-9.5) 2.41 4.52 -7.97 2 3 0 49 228.295 2 ↓

Analogs

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Popular Name: [(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanol [(6S)-6-phenyl-4,5,6,7-tetrahydr…

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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) 2.41 4.97 -29.33 3 3 1 50 229.303 2 ↓
Hi High (pH 8-9.5) 2.41 4.52 -7.98 2 3 0 49 228.295 2 ↓

Analogs

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Popular Name: [(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanamine [(6R)-6-phenyl-4,5,6,7-tetrahydr…

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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) 2.25 5.36 -28.59 4 3 1 56 228.319 2 ↓
Hi High (pH 8-9.5) 2.25 4.66 -6.27 3 3 0 55 227.311 2 ↓
Mid Mid (pH 6-8) 2.25 5.05 -47.64 4 3 1 56 228.319 2 ↓

Analogs

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Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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) 3.00 7.15 -28.53 3 3 1 42 256.373 4 ↓
Hi High (pH 8-9.5) 3.00 6.43 -5.67 2 3 0 41 255.365 4 ↓
Mid Mid (pH 6-8) 3.00 7.78 -41.17 3 3 1 45 256.373 4 ↓

Analogs

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Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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) 3.00 7.15 -28.54 3 3 1 42 256.373 4 ↓
Hi High (pH 8-9.5) 3.00 6.43 -5.66 2 3 0 41 255.365 4 ↓
Mid Mid (pH 6-8) 3.00 7.78 -41.18 3 3 1 45 256.373 4 ↓

Analogs

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Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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) 3.50 7.91 -28.77 3 3 1 42 270.4 5 ↓
Hi High (pH 8-9.5) 3.50 7.19 -5.54 2 3 0 41 269.392 5 ↓
Mid Mid (pH 6-8) 3.50 8.54 -42.06 3 3 1 45 270.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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) 3.50 7.91 -28.75 3 3 1 42 270.4 5 ↓
Hi High (pH 8-9.5) 3.50 7.19 -5.57 2 3 0 41 269.392 5 ↓
Mid Mid (pH 6-8) 3.50 8.54 -41.98 3 3 1 45 270.4 5 ↓

Analogs

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Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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) 3.30 7.83 -28.68 3 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 3.30 7.1 -5.43 2 3 0 41 269.392 4 ↓
Mid Mid (pH 6-8) 3.30 8.32 -39.77 3 3 1 45 270.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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) 3.30 7.83 -28.63 3 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 3.30 7.1 -5.39 2 3 0 41 269.392 4 ↓
Mid Mid (pH 6-8) 3.30 8.32 -39.72 3 3 1 45 270.4 4 ↓

Analogs

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Popular Name: 2-methyl-N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine 2-methyl-N-[[(6R)-6-phenyl-4,5,6…

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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) 3.75 8.74 -29.09 3 3 1 42 284.427 5 ↓
Hi High (pH 8-9.5) 3.75 8.02 -5.36 2 3 0 41 283.419 5 ↓
Mid Mid (pH 6-8) 3.75 9.23 -42.05 3 3 1 45 284.427 5 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine 2-methoxy-N-[[(6R)-6-phenyl-4,5,…

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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) 2.61 6.3 -28.69 3 4 1 51 286.399 6 ↓
Hi High (pH 8-9.5) 2.61 5.58 -8.13 2 4 0 50 285.391 6 ↓
Mid Mid (pH 6-8) 2.61 7.64 -111.87 4 4 2 56 287.407 6 ↓

Parameters Provided:

ring.id = 324548
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 = 324548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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