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Analogs

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Popular Name: (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S)-2-[[methyl-[(1-methylimidaz…

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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) 0.86 6.62 -27.12 1 4 1 39 236.339 4 ↓
Hi High (pH 8-9.5) 0.86 5.98 -13.47 0 4 0 38 235.331 4 ↓
Lo Low (pH 4.5-6) 0.86 7.85 -41.36 1 4 1 39 236.339 4 ↓

Analogs

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Popular Name: (2R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R)-2-[[methyl-[(1-methylimidaz…

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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) 0.86 6.49 -27.79 1 4 1 39 236.339 4 ↓
Hi High (pH 8-9.5) 0.86 6.25 -8.36 0 4 0 38 235.331 4 ↓
Lo Low (pH 4.5-6) 0.86 8.11 -35 1 4 1 39 236.339 4 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(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) 0.86 7.25 -27.16 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 0.86 6.6 -13.17 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 0.86 8.46 -41.72 1 4 1 39 250.366 4 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[(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) 0.86 6.51 -33.4 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 0.86 5.87 -12.9 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 0.86 8.05 -46.19 1 4 1 39 250.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(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) 0.86 6.89 -27.77 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 0.86 6.67 -8.09 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 0.86 8.5 -35.1 1 4 1 39 250.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[(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) 0.86 7.1 -27.9 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 0.86 6.87 -8.1 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 0.86 8.73 -35.4 1 4 1 39 250.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(1-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) 1.55 7.89 -27.19 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.55 7.24 -13.15 0 4 0 38 263.385 5 ↓
Lo Low (pH 4.5-6) 1.55 9.1 -42.03 1 4 1 39 264.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(1-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) 1.55 7.15 -33.47 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.55 6.51 -12.83 0 4 0 38 263.385 5 ↓
Lo Low (pH 4.5-6) 1.55 8.69 -46.53 1 4 1 39 264.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(1-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) 1.55 7.01 -33.6 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.55 6.78 -11.7 0 4 0 38 263.385 5 ↓
Lo Low (pH 4.5-6) 1.55 8.96 -44.57 1 4 1 39 264.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(1-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) 1.55 7.44 -31.11 1 4 1 39 264.393 5 ↓
Hi High (pH 8-9.5) 1.55 6.82 -9.13 0 4 0 38 263.385 5 ↓
Lo Low (pH 4.5-6) 1.55 8.91 -42.01 1 4 1 39 264.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(1-methylimi…

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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) 2.11 8.02 -31.13 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.11 7.78 -8.79 0 4 0 38 277.412 6 ↓
Lo Low (pH 4.5-6) 2.11 9.96 -41.96 1 4 1 39 278.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(1-methylimi…

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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) 2.11 7.91 -33.67 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.11 7.26 -12.85 0 4 0 38 277.412 6 ↓
Lo Low (pH 4.5-6) 2.11 9.45 -46.91 1 4 1 39 278.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(1-methylimi…

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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) 2.11 7.76 -33.75 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.11 7.54 -11.83 0 4 0 38 277.412 6 ↓
Lo Low (pH 4.5-6) 2.11 9.71 -45.02 1 4 1 39 278.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(1-methylimi…

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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) 2.11 8.2 -31.22 1 4 1 39 278.42 6 ↓
Hi High (pH 8-9.5) 2.11 7.57 -9.11 0 4 0 38 277.412 6 ↓
Lo Low (pH 4.5-6) 2.11 9.66 -42.19 1 4 1 39 278.42 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-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) 2.19 8.02 -31.4 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.19 7.78 -8.61 0 4 0 38 291.439 5 ↓
Lo Low (pH 4.5-6) 2.19 9.95 -42.63 1 4 1 39 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]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) 2.19 7.78 -29.73 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.19 7.54 -7.9 0 4 0 38 291.439 5 ↓
Lo Low (pH 4.5-6) 2.19 9.68 -40.33 1 4 1 39 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-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) 2.19 7.93 -28.71 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.19 7.34 -14.47 0 4 0 38 291.439 5 ↓
Lo Low (pH 4.5-6) 2.19 9.47 -48.89 1 4 1 39 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]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) 2.19 8.5 -28.06 1 4 1 39 292.447 5 ↓
Hi High (pH 8-9.5) 2.19 8.27 -7.96 0 4 0 38 291.439 5 ↓
Lo Low (pH 4.5-6) 2.19 10.12 -36.45 1 4 1 39 292.447 5 ↓

Analogs

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Popular Name: (2S,4R)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4R)-4-isopropyl-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) 2.36 8.36 -27.27 1 4 1 39 278.42 5 ↓
Hi High (pH 8-9.5) 2.36 7.72 -13 0 4 0 38 277.412 5 ↓
Lo Low (pH 4.5-6) 2.36 9.58 -42.35 1 4 1 39 278.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2S,4S)-4-isopropyl-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) 2.36 7.5 -29.64 1 4 1 39 278.42 5 ↓
Hi High (pH 8-9.5) 2.36 7.26 -7.98 0 4 0 38 277.412 5 ↓
Lo Low (pH 4.5-6) 2.36 9.4 -39.91 1 4 1 39 278.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4R)-4-isopropyl-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) 2.36 7.64 -28.55 1 4 1 39 278.42 5 ↓
Hi High (pH 8-9.5) 2.36 7.06 -14.54 0 4 0 38 277.412 5 ↓
Lo Low (pH 4.5-6) 2.36 9.19 -48.49 1 4 1 39 278.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-isopropyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclohexanone (2R,4S)-4-isopropyl-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) 2.36 7.93 -31.38 1 4 1 39 278.42 5 ↓
Hi High (pH 8-9.5) 2.36 7.3 -8.99 0 4 0 38 277.412 5 ↓
Lo Low (pH 4.5-6) 2.36 9.37 -42.22 1 4 1 39 278.42 5 ↓

Parameters Provided:

ring.id = 99184
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 = 99184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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