UCSF
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Analogs

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Popular Name: (2S,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methyl-cyclohexanone (2S,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 0.56 2.56 -13.3 0 4 0 54 259.371 2 ↓
Lo Low (pH 4.5-6) 0.56 4.45 -57.67 1 4 1 56 260.379 2 ↓

Analogs

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Popular Name: (2S,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methyl-cyclohexanone (2S,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 0.56 2.25 -14.1 0 4 0 54 259.371 2 ↓
Lo Low (pH 4.5-6) 0.56 4.22 -57.38 1 4 1 56 260.379 2 ↓

Analogs

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Popular Name: (2R,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methyl-cyclohexanone (2R,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 0.56 2.75 -12.3 0 4 0 54 259.371 2 ↓
Lo Low (pH 4.5-6) 0.56 4.38 -49.99 1 4 1 56 260.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methyl-cyclohexanone (2R,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 0.56 2.57 -13.3 0 4 0 54 259.371 2 ↓
Lo Low (pH 4.5-6) 0.56 4.44 -57.72 1 4 1 56 260.379 2 ↓

Analogs

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Popular Name: (2S,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.25 3.21 -13.26 0 4 0 54 273.398 3 ↓
Lo Low (pH 4.5-6) 1.25 5.09 -58.26 1 4 1 56 274.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.25 2.95 -14.22 0 4 0 54 273.398 3 ↓
Lo Low (pH 4.5-6) 1.25 4.87 -57.82 1 4 1 56 274.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.25 2.89 -14 0 4 0 54 273.398 3 ↓
Lo Low (pH 4.5-6) 1.25 4.87 -57.66 1 4 1 56 274.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.25 3.61 -12.49 0 4 0 54 273.398 3 ↓
Lo Low (pH 4.5-6) 1.25 5.24 -50.86 1 4 1 56 274.406 3 ↓

Analogs

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Popular Name: (2S,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.81 4.37 -12.42 0 4 0 54 287.425 4 ↓
Lo Low (pH 4.5-6) 1.81 6 -51.04 1 4 1 56 288.433 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.81 3.64 -14.11 0 4 0 54 287.425 4 ↓
Lo Low (pH 4.5-6) 1.81 5.62 -58.22 1 4 1 56 288.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.81 3.64 -14.11 0 4 0 54 287.425 4 ↓
Lo Low (pH 4.5-6) 1.81 5.63 -58.14 1 4 1 56 288.433 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(1,1-dioxo-1,4-thiazi…

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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) 1.81 4.37 -12.44 0 4 0 54 287.425 4 ↓
Lo Low (pH 4.5-6) 1.81 6 -51.07 1 4 1 56 288.433 4 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(1,1-dio…

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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) 1.89 3.96 -13.28 0 4 0 54 301.452 3 ↓
Lo Low (pH 4.5-6) 1.89 5.83 -59.38 1 4 1 56 302.46 3 ↓

Analogs

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Popular Name: (2S,4S)-4-tert-butyl-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(1,1-dio…

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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) 1.89 3.72 -14.12 0 4 0 54 301.452 3 ↓
Lo Low (pH 4.5-6) 1.89 5.63 -58.72 1 4 1 56 302.46 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(1,1-dio…

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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) 1.89 3.73 -14.13 0 4 0 54 301.452 3 ↓
Lo Low (pH 4.5-6) 1.89 5.64 -58.59 1 4 1 56 302.46 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(1,1-dio…

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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) 1.89 4.37 -12.36 0 4 0 54 301.452 3 ↓
Lo Low (pH 4.5-6) 1.89 6 -51.79 1 4 1 56 302.46 3 ↓

Parameters Provided:

ring.id = 116308
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 = 116308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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