UCSF
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Analogs

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Popular Name: (4R)-N-(4H-1,2,4-triazol-3-ylmethyl)thiochroman-4-amine (4R)-N-(4H-1,2,4-triazol-3-ylmet…

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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) 0.25 6.7 -42.26 3 4 1 58 247.347 3 ↓
Hi High (pH 8-9.5) 0.25 6.52 -33.17 2 4 0 56 246.339 3 ↓
Mid Mid (pH 6-8) 0.25 5.91 -8.84 2 4 0 54 246.339 3 ↓

Analogs

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Popular Name: (4S)-N-(4H-1,2,4-triazol-3-ylmethyl)thiochroman-4-amine (4S)-N-(4H-1,2,4-triazol-3-ylmet…

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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) 0.25 6.7 -42.2 3 4 1 58 247.347 3 ↓
Hi High (pH 8-9.5) 0.25 6.52 -33 2 4 0 56 246.339 3 ↓
Mid Mid (pH 6-8) 0.25 5.55 -8.81 2 4 0 54 246.339 3 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-(4H-1,2,4-triazol-3-ylmethyl)thiochroman-4-amine (4S)-8-fluoro-N-(4H-1,2,4-triazo…

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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) 0.37 6.75 -47.98 3 4 1 58 265.337 3 ↓
Mid Mid (pH 6-8) 0.37 5.6 -10.28 2 4 0 54 264.329 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-(4H-1,2,4-triazol-3-ylmethyl)thiochroman-4-amine (4R)-6-chloro-N-(4H-1,2,4-triazo…

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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) 0.91 7.22 -42.72 3 4 1 58 281.792 3 ↓
Mid Mid (pH 6-8) 0.91 6.43 -8.61 2 4 0 54 280.784 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-(4H-1,2,4-triazol-3-ylmethyl)thiochroman-4-amine (4S)-6-chloro-N-(4H-1,2,4-triazo…

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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) 0.91 7.22 -42.67 3 4 1 58 281.792 3 ↓
Mid Mid (pH 6-8) 0.91 6.06 -8.63 2 4 0 54 280.784 3 ↓

Parameters Provided:

ring.id = 584086
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 = 584086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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