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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl(thia…

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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) 1.87 7.48 -37.36 1 3 1 34 253.391 4 ↓
Mid Mid (pH 6-8) 1.87 5.29 -6.89 0 3 0 33 252.383 4 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl(thia…

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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) 1.87 6.95 -40.84 1 3 1 34 253.391 4 ↓
Mid Mid (pH 6-8) 1.87 4.74 -9.48 0 3 0 33 252.383 4 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl(thia…

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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) 1.87 7.44 -31.85 1 3 1 34 253.391 4 ↓
Mid Mid (pH 6-8) 1.87 5.57 -6.84 0 3 0 33 252.383 4 ↓

Analogs

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Popular Name: (2R,4S)-4-methyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl(thia…

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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) 1.87 7.67 -32.14 1 3 1 34 253.391 4 ↓
Mid Mid (pH 6-8) 1.87 5.78 -6.81 0 3 0 33 252.383 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl(thiaz…

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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) 2.56 8.12 -37.81 1 3 1 34 267.418 5 ↓
Mid Mid (pH 6-8) 2.56 5.93 -6.8 0 3 0 33 266.41 5 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl(thiaz…

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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) 2.56 7.86 -37.11 1 3 1 34 267.418 5 ↓
Mid Mid (pH 6-8) 2.56 5.79 -7.1 0 3 0 33 266.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl(thiaz…

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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) 2.56 7.6 -42.56 1 3 1 34 267.418 5 ↓
Mid Mid (pH 6-8) 2.56 5.46 -10.74 0 3 0 33 266.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl(thiaz…

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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) 2.56 7.79 -37.7 1 3 1 34 267.418 5 ↓
Mid Mid (pH 6-8) 2.56 5.71 -6.91 0 3 0 33 266.41 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl(thiazol-4-ylm…

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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) 3.12 8.75 -37.03 1 3 1 34 281.445 6 ↓
Mid Mid (pH 6-8) 3.12 6.87 -9.76 0 3 0 33 280.437 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl(thiazol-4-ylm…

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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) 3.12 8.34 -41.56 1 3 1 34 281.445 6 ↓
Mid Mid (pH 6-8) 3.12 6.14 -9.39 0 3 0 33 280.437 6 ↓

Analogs

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Popular Name: (2R,4R)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl(thiazol-4-ylm…

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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) 3.12 8.66 -40.45 1 3 1 34 281.445 6 ↓
Mid Mid (pH 6-8) 3.12 6.44 -8.97 0 3 0 33 280.437 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl(thiazol-4-ylm…

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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) 3.12 8.54 -37.87 1 3 1 34 281.445 6 ↓
Mid Mid (pH 6-8) 3.12 6.46 -6.98 0 3 0 33 280.437 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl(…

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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) 3.20 8.75 -37.53 1 3 1 34 295.472 5 ↓
Mid Mid (pH 6-8) 3.20 6.87 -9.56 0 3 0 33 294.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[methyl(…

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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) 3.20 8.63 -37.83 1 3 1 34 295.472 5 ↓
Mid Mid (pH 6-8) 3.20 6.56 -6.96 0 3 0 33 294.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl(…

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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) 3.20 8.36 -43.2 1 3 1 34 295.472 5 ↓
Mid Mid (pH 6-8) 3.20 6.22 -10.54 0 3 0 33 294.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl(thiazol-4-ylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[methyl(…

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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) 3.20 9.07 -33.09 1 3 1 34 295.472 5 ↓
Mid Mid (pH 6-8) 3.20 7.17 -6.57 0 3 0 33 294.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(2-…

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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) 1.58 8.07 -36.37 1 3 1 34 267.418 4 ↓
Mid Mid (pH 6-8) 1.58 6.22 -10.12 0 3 0 33 266.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(2-…

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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) 1.58 7.68 -36.69 1 3 1 34 267.418 4 ↓
Mid Mid (pH 6-8) 1.58 5.61 -7.14 0 3 0 33 266.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(2-m…

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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) 2.27 8.73 -36.69 1 3 1 34 281.445 5 ↓
Mid Mid (pH 6-8) 2.27 6.86 -10.01 0 3 0 33 280.437 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(2-m…

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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) 2.27 8.32 -41.07 1 3 1 34 281.445 5 ↓
Mid Mid (pH 6-8) 2.27 6.12 -9.66 0 3 0 33 280.437 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(2-m…

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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) 2.27 8.63 -39.93 1 3 1 34 281.445 5 ↓
Mid Mid (pH 6-8) 2.27 6.41 -9.17 0 3 0 33 280.437 5 ↓

Analogs

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Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(2-m…

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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) 2.27 8.53 -37.44 1 3 1 34 281.445 5 ↓
Mid Mid (pH 6-8) 2.27 6.44 -7.08 0 3 0 33 280.437 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(2-methylthi…

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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 9.6 -37.86 1 3 1 34 295.472 6 ↓
Mid Mid (pH 6-8) 2.83 7.41 -6.95 0 3 0 33 294.464 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(2-methylthi…

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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 9.08 -41.44 1 3 1 34 295.472 6 ↓
Mid Mid (pH 6-8) 2.83 6.88 -9.62 0 3 0 33 294.464 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(2-methylthi…

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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 9.38 -40.38 1 3 1 34 295.472 6 ↓
Mid Mid (pH 6-8) 2.83 7.16 -9.23 0 3 0 33 294.464 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(2-methylthi…

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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 9.79 -32.5 1 3 1 34 295.472 6 ↓
Mid Mid (pH 6-8) 2.83 7.9 -7.07 0 3 0 33 294.464 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl-…

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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) 2.91 9.6 -38.39 1 3 1 34 309.499 5 ↓
Mid Mid (pH 6-8) 2.91 7.42 -6.71 0 3 0 33 308.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl-…

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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) 2.91 9.39 -40.62 1 3 1 34 309.499 5 ↓
Mid Mid (pH 6-8) 2.91 7.15 -9.07 0 3 0 33 308.491 5 ↓

Parameters Provided:

ring.id = 116643
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 116643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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