UCSF
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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(3R…

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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) 1.72 7.31 -36.12 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 1.72 4.73 -4.66 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 1.72 9.36 -107.85 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[(3R…

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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) 1.72 6.8 -37.26 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 1.72 4.61 -5.32 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 1.72 9.14 -111.21 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(3R…

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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) 1.72 6.91 -36.57 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 1.72 4.71 -4.8 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 1.72 9.15 -105.25 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[(3R…

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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) 1.72 7.71 -33.32 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 1.72 5.17 -5.12 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 1.72 9.55 -98.83 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.41 8.17 -32.43 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.41 5.97 -5.09 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.41 10.19 -98 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.41 7.45 -37.27 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.41 5.25 -5.19 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.41 9.78 -112.12 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.41 7.62 -37.13 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.41 5.09 -4.95 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.41 9.78 -107.6 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.41 8.35 -33.37 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.41 5.81 -5.01 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.41 10.19 -99.3 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(3R)-1-methy…

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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) 2.97 8.92 -32.48 1 3 1 25 281.464 5 ↓
Hi High (pH 8-9.5) 2.97 6.73 -5.07 0 3 0 24 280.456 5 ↓
Lo Low (pH 4.5-6) 2.97 10.94 -98.21 2 3 2 26 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(3R)-1-methy…

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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) 2.97 8.21 -37.09 1 3 1 25 281.464 5 ↓
Hi High (pH 8-9.5) 2.97 5.89 -5.75 0 3 0 24 280.456 5 ↓
Lo Low (pH 4.5-6) 2.97 10.31 -108.11 2 3 2 26 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(3R)-1-methy…

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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) 2.97 8.38 -37.3 1 3 1 25 281.464 5 ↓
Hi High (pH 8-9.5) 2.97 5.84 -4.98 0 3 0 24 280.456 5 ↓
Lo Low (pH 4.5-6) 2.97 10.54 -108.22 2 3 2 26 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(3R)-1-methyl-3-piperidyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(3R)-1-methy…

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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) 2.97 8.52 -36.74 1 3 1 25 281.464 5 ↓
Hi High (pH 8-9.5) 2.97 6.3 -4.81 0 3 0 24 280.456 5 ↓
Lo Low (pH 4.5-6) 2.97 10.75 -106.52 2 3 2 26 282.472 5 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]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) 3.05 8.93 -32.5 1 3 1 25 295.491 4 ↓
Hi High (pH 8-9.5) 3.05 6.73 -5.01 0 3 0 24 294.483 4 ↓
Lo Low (pH 4.5-6) 3.05 10.95 -99.68 2 3 2 26 296.499 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]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) 3.05 8.22 -37.09 1 3 1 25 295.491 4 ↓
Hi High (pH 8-9.5) 3.05 5.9 -5.56 0 3 0 24 294.483 4 ↓
Lo Low (pH 4.5-6) 3.05 10.32 -109.04 2 3 2 26 296.499 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]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) 3.05 8.39 -37.27 1 3 1 25 295.491 4 ↓
Hi High (pH 8-9.5) 3.05 5.85 -4.88 0 3 0 24 294.483 4 ↓
Lo Low (pH 4.5-6) 3.05 10.55 -109.03 2 3 2 26 296.499 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[(3R)-1-methyl-3-piperidyl]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) 3.05 9.1 -33.37 1 3 1 25 295.491 4 ↓
Hi High (pH 8-9.5) 3.05 6.56 -4.9 0 3 0 24 294.483 4 ↓
Lo Low (pH 4.5-6) 3.05 10.95 -100.66 2 3 2 26 296.499 4 ↓

Parameters Provided:

ring.id = 117347
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 = 117347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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