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Analogs

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Popular Name: (1S,2S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S)-2-[(1-oxo-1,4-thiazinan-…

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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 0.8 -12.84 1 3 0 41 231.361 2 ↓
Mid Mid (pH 6-8) 0.34 2.66 -50.52 2 3 1 42 232.369 2 ↓

Analogs

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Popular Name: (1R,2S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S)-2-[(1-oxo-1,4-thiazinan-…

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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 0.67 -11.5 1 3 0 41 231.361 2 ↓
Mid Mid (pH 6-8) 0.34 2.52 -48.22 2 3 1 42 232.369 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2R)-2-[(1-oxo-1,4-thiazinan-…

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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 0.67 -11.5 1 3 0 41 231.361 2 ↓
Mid Mid (pH 6-8) 0.34 2.51 -48.11 2 3 1 42 232.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2R)-2-[(1-oxo-1,4-thiazinan-…

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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 0.8 -12.85 1 3 0 41 231.361 2 ↓
Mid Mid (pH 6-8) 0.34 2.63 -50.58 2 3 1 42 232.369 2 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4R)-4-methyl-2-[(1-oxo-1,…

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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) 0.35 1.41 -11.87 1 3 0 41 245.388 2 ↓
Mid Mid (pH 6-8) 0.35 3.26 -50.79 2 3 1 42 246.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4S)-4-methyl-2-[(1-oxo-1,…

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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) 0.35 1.22 -12.86 1 3 0 41 245.388 2 ↓
Mid Mid (pH 6-8) 0.35 3.03 -50.95 2 3 1 42 246.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4R)-4-methyl-2-[(1-oxo-1,…

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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) 0.35 2.36 -11.64 1 3 0 41 245.388 2 ↓
Mid Mid (pH 6-8) 0.35 3.7 -47.38 2 3 1 42 246.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4S)-4-methyl-2-[(1-oxo-1,…

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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) 0.35 2.12 -11.67 1 3 0 41 245.388 2 ↓
Mid Mid (pH 6-8) 0.35 3.47 -47.38 2 3 1 42 246.396 2 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4R)-4-ethyl-2-[(1-oxo-1,4…

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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) 1.03 2.07 -11.79 1 3 0 41 259.415 3 ↓
Mid Mid (pH 6-8) 1.03 3.91 -50.81 2 3 1 42 260.423 3 ↓

Analogs

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Popular Name: (1S,2S,4S)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4S)-4-ethyl-2-[(1-oxo-1,4…

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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) 1.03 2.72 -11.48 1 3 0 41 259.415 3 ↓
Mid Mid (pH 6-8) 1.03 4.07 -47 2 3 1 42 260.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4R)-4-ethyl-2-[(1-oxo-1,4…

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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) 1.03 3.01 -11.61 1 3 0 41 259.415 3 ↓
Mid Mid (pH 6-8) 1.03 4.34 -47.56 2 3 1 42 260.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4S)-4-ethyl-2-[(1-oxo-1,4…

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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) 1.03 1.79 -13.69 1 3 0 41 259.415 3 ↓
Mid Mid (pH 6-8) 1.03 3.56 -54.56 2 3 1 42 260.423 3 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanol (1S,2S,4R)-2-[(1-oxo-1,4-thiazin…

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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) 1.59 2.82 -11.77 1 3 0 41 273.442 4 ↓
Mid Mid (pH 6-8) 1.59 4.67 -50.89 2 3 1 42 274.45 4 ↓

Analogs

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Popular Name: (1S,2S,4S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanol (1S,2S,4S)-2-[(1-oxo-1,4-thiazin…

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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) 1.59 3.47 -11.49 1 3 0 41 273.442 4 ↓
Mid Mid (pH 6-8) 1.59 4.81 -47.24 2 3 1 42 274.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanol (1R,2S,4R)-2-[(1-oxo-1,4-thiazin…

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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) 1.59 3.76 -11.64 1 3 0 41 273.442 4 ↓
Mid Mid (pH 6-8) 1.59 5.09 -47.6 2 3 1 42 274.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanol (1R,2S,4S)-2-[(1-oxo-1,4-thiazin…

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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) 1.59 2.47 -12.51 1 3 0 41 273.442 4 ↓
Mid Mid (pH 6-8) 1.59 4.31 -54.79 2 3 1 42 274.45 4 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4R)-4-tert-butyl-2-[(1-ox…

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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) 1.67 2.84 -12.25 1 3 0 41 287.469 3 ↓
Mid Mid (pH 6-8) 1.67 4.66 -51.48 2 3 1 42 288.477 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1S,2S,4S)-4-tert-butyl-2-[(1-ox…

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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) 1.67 3.45 -11.34 1 3 0 41 287.469 3 ↓
Mid Mid (pH 6-8) 1.67 4.81 -47.79 2 3 1 42 288.477 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4R)-4-tert-butyl-2-[(1-ox…

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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) 1.67 3.74 -11.58 1 3 0 41 287.469 3 ↓
Mid Mid (pH 6-8) 1.67 5.08 -48.38 2 3 1 42 288.477 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanol (1R,2S,4S)-4-tert-butyl-2-[(1-ox…

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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) 1.67 2.46 -12.28 1 3 0 41 287.469 3 ↓
Mid Mid (pH 6-8) 1.67 4.31 -54.86 2 3 1 42 288.477 3 ↓

Parameters Provided:

ring.id = 111627
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 = 111627 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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