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Analogs

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Popular Name: (4R)-8-fluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-(4-methy…

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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) 1.00 8.41 -49.61 2 4 1 47 293.391 3 ↓
Mid Mid (pH 6-8) 1.00 7.82 -14.05 1 4 0 43 292.383 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-(4-methy…

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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) 1.00 9.05 -51.45 2 4 1 47 293.391 3 ↓
Mid Mid (pH 6-8) 1.00 8 -15.44 1 4 0 43 292.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-(4-methy…

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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) 1.00 9.06 -51.65 2 4 1 47 293.391 3 ↓
Mid Mid (pH 6-8) 1.00 8.29 -14.47 1 4 0 43 292.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-(4-methy…

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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) 1.00 8.42 -49.44 2 4 1 47 293.391 3 ↓
Mid Mid (pH 6-8) 1.00 8.43 -14.83 1 4 0 43 292.383 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-(4-methy…

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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) 1.53 8.88 -45.91 2 4 1 47 309.846 3 ↓
Mid Mid (pH 6-8) 1.53 8.29 -11.03 1 4 0 43 308.838 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-(4-methy…

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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) 1.53 9.53 -47.34 2 4 1 47 309.846 3 ↓
Mid Mid (pH 6-8) 1.53 8.47 -13.53 1 4 0 43 308.838 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-(4-methy…

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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) 1.53 9.54 -47.52 2 4 1 47 309.846 3 ↓
Mid Mid (pH 6-8) 1.53 8.76 -13.1 1 4 0 43 308.838 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-(4-methy…

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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) 1.53 8.88 -45.74 2 4 1 47 309.846 3 ↓
Mid Mid (pH 6-8) 1.53 8.89 -14.27 1 4 0 43 308.838 3 ↓

Parameters Provided:

ring.id = 558013
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 = 558013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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