UCSF
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Analogs

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

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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) 2.83 7.98 -4.62 1 2 0 25 291.391 4 ↓
Mid Mid (pH 6-8) 2.83 8.55 -38.53 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.83 8.14 -4.71 1 2 0 25 291.391 4 ↓
Mid Mid (pH 6-8) 2.83 9.16 -40.94 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.83 8.52 -4.52 1 2 0 25 291.391 4 ↓
Mid Mid (pH 6-8) 2.83 9.18 -39.78 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.83 8.31 -5.87 1 2 0 25 291.391 4 ↓
Mid Mid (pH 6-8) 2.83 8.52 -40.6 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.80 7.93 -5.99 1 2 0 25 291.391 4 ↓
Lo Low (pH 4.5-6) 2.80 8.54 -44.31 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.80 8.11 -7.66 1 2 0 25 291.391 4 ↓
Lo Low (pH 4.5-6) 2.80 9.13 -46.89 2 2 1 30 292.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.80 8.5 -6.24 1 2 0 25 291.391 4 ↓
Lo Low (pH 4.5-6) 2.80 9.16 -45.04 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 2.80 8.28 -6.96 1 2 0 25 291.391 4 ↓
Lo Low (pH 4.5-6) 2.80 8.5 -46.89 2 2 1 30 292.399 4 ↓

Analogs

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

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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) 3.34 8.44 -4.36 1 2 0 25 307.846 4 ↓
Lo Low (pH 4.5-6) 3.34 9 -37.77 2 2 1 30 308.854 4 ↓

Analogs

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

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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) 3.34 8.58 -4.37 1 2 0 25 307.846 4 ↓
Lo Low (pH 4.5-6) 3.34 9.61 -40.21 2 2 1 30 308.854 4 ↓

Analogs

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

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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) 3.34 8.96 -3.99 1 2 0 25 307.846 4 ↓
Lo Low (pH 4.5-6) 3.34 9.64 -39.03 2 2 1 30 308.854 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 3.34 8.78 -4.97 1 2 0 25 307.846 4 ↓
Lo Low (pH 4.5-6) 3.34 8.97 -39.8 2 2 1 30 308.854 4 ↓

Parameters Provided:

ring.id = 269299
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 = 269299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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