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Popular Name: (4R)-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-N-[(1R)-1-(2-pyridyl)ethyl]…

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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) 2.08 8.69 -37.39 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.08 7.43 -6.42 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-N-[(1S)-1-(2-pyridyl)ethyl]…

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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) 2.08 8.66 -36.9 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.08 7.51 -5.46 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-N-[(1R)-1-(2-pyridyl)ethyl]…

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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) 2.08 8.62 -36.26 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.08 7.77 -5.99 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-N-[(1S)-1-(2-pyridyl)ethyl]…

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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) 2.08 8.7 -37.16 2 2 1 29 271.409 3 ↓
Hi High (pH 8-9.5) 2.08 7.87 -5.39 1 2 0 25 270.401 3 ↓

Analogs

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Popular Name: (4R)-6-fluoro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-6-fluoro-N-[(1S)-1-(2-pyrid…

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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) 2.22 7.99 -37.56 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.22 7.47 -5.41 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-6-fluoro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-6-fluoro-N-[(1R)-1-(2-pyrid…

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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) 2.22 8.68 -38.4 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.22 7.54 -6.39 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-6-fluoro-N-[(1S)-1-(2-pyrid…

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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) 2.22 8.66 -38.42 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.22 7.96 -5.98 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-6-fluoro-N-[(1R)-1-(2-pyrid…

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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) 2.22 8.02 -37.59 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.22 7.98 -6.84 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-(2-pyrid…

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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) 2.74 8.45 -36.79 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.74 7.92 -4.84 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-(2-pyrid…

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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) 2.74 9.13 -37.66 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.74 7.98 -5.83 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-(2-pyrid…

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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) 2.74 9.11 -37.75 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.74 8.41 -5.34 1 2 0 25 304.846 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-(2-pyrid…

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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) 2.74 8.46 -36.85 2 2 1 29 305.854 3 ↓
Hi High (pH 8-9.5) 2.74 8.44 -5.95 1 2 0 25 304.846 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-(2-pyrid…

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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) 2.20 7.98 -41.56 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.20 7.44 -7 1 2 0 25 288.391 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-(2-pyrid…

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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) 2.20 8.65 -42.48 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.20 7.51 -8.07 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1S)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-(2-pyrid…

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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) 2.20 8.64 -42.56 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.20 7.93 -7.04 1 2 0 25 288.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1R)-1-(2-pyridyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-(2-pyrid…

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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) 2.20 8 -41.54 2 2 1 29 289.399 3 ↓
Hi High (pH 8-9.5) 2.20 7.96 -7.22 1 2 0 25 288.391 3 ↓

Parameters Provided:

ring.id = 23980
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 = 23980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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