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Analogs

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Popular Name: [(3R)-1,1-dioxo-3-thiomorpholino-thiolan-3-yl]methanamine [(3R)-1,1-dioxo-3-thiomorpholino…

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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) -0.88 -0.83 -68.41 3 4 1 65 251.397 2 ↓
Hi High (pH 8-9.5) -0.88 -1.21 -11.04 2 4 0 63 250.389 2 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-thiomorpholino-thiolan-3-yl]methanamine [(3S)-1,1-dioxo-3-thiomorpholino…

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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) -0.88 -1.27 -67.25 3 4 1 65 251.397 2 ↓
Hi High (pH 8-9.5) -0.88 -1.54 -11.44 2 4 0 63 250.389 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3R)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3R)-3-methylthiomorpho…

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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) -0.55 -0.61 -64.8 3 4 1 65 265.424 2 ↓
Hi High (pH 8-9.5) -0.55 -0.59 -14 2 4 0 63 264.416 2 ↓

Analogs

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Popular Name: [(3S)-3-[(3S)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-[(3S)-3-methylthiomorpho…

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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) -0.55 -0.59 -64.87 3 4 1 65 265.424 2 ↓
Hi High (pH 8-9.5) -0.55 -0.87 -10.92 2 4 0 63 264.416 2 ↓

Analogs

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Popular Name: (3R,4S)-4-[(3R)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(3R)-3-methylthiomorp…

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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) -0.83 -0.39 -11.09 2 4 0 63 250.389 1 ↓
Mid Mid (pH 6-8) -0.83 -0.03 -62.25 3 4 1 65 251.397 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(3S)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(3S)-3-methylthiomorp…

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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) -0.83 -0.28 -11.18 2 4 0 63 250.389 1 ↓
Mid Mid (pH 6-8) -0.83 0.15 -59.34 3 4 1 65 251.397 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(3R)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3R)-3-methylthiomorp…

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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) -0.34 -1.25 -12.7 1 4 0 58 251.373 1 ↓
Mid Mid (pH 6-8) -0.34 0.47 -48.15 2 4 1 59 252.381 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(3S)-3-methylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(3S)-3-methylthiomorp…

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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) -0.34 -1.28 -12.36 1 4 0 58 251.373 1 ↓
Mid Mid (pH 6-8) -0.34 1.09 -48.7 2 4 1 59 252.381 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(2S,6R)-2,6-dimethylt…

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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) -0.43 0.53 -11.3 2 4 0 63 264.416 1 ↓
Mid Mid (pH 6-8) -0.43 0.83 -63.22 3 4 1 65 265.424 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(2S,6S)-2,6-dimethylt…

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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) -0.43 1.02 -11.4 2 4 0 63 264.416 1 ↓
Mid Mid (pH 6-8) -0.43 1.34 -63.99 3 4 1 65 265.424 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-amine (3R,4S)-4-[(2R,6R)-2,6-dimethylt…

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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) -0.43 1.24 -11.6 2 4 0 63 264.416 1 ↓
Mid Mid (pH 6-8) -0.43 1.51 -62.66 3 4 1 65 265.424 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2S,6R)-2,6-dimethylt…

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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) 0.06 -0.34 -13.01 1 4 0 58 265.4 1 ↓
Mid Mid (pH 6-8) 0.06 1.64 -50.8 2 4 1 59 266.408 1 ↓

Analogs

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Popular Name: (3R,4S)-4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2S,6S)-2,6-dimethylt…

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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) 0.06 0.14 -12.87 1 4 0 58 265.4 1 ↓
Mid Mid (pH 6-8) 0.06 1.84 -50.43 2 4 1 59 266.408 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[(2R,6R)-2,6-dimethylt…

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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) 0.06 0.33 -13.09 1 4 0 58 265.4 1 ↓
Mid Mid (pH 6-8) 0.06 1.69 -50.05 2 4 1 59 266.408 1 ↓

Parameters Provided:

ring.id = 321066
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 = 321066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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