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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4R)-4-methyl-2-[(4-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) 1.46 7.19 -35.65 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.46 5.66 -4.78 0 3 0 24 238.375 2 ↓
Lo Low (pH 4.5-6) 1.46 8.97 -111.34 2 3 2 26 240.391 2 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4S)-4-methyl-2-[(4-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) 1.46 6.93 -35.4 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.46 4.93 -5.67 0 3 0 24 238.375 2 ↓
Lo Low (pH 4.5-6) 1.46 8.74 -109.67 2 3 2 26 240.391 2 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4R)-4-methyl-2-[(4-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) 1.46 7.4 -33.13 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.46 5.04 -4.51 0 3 0 24 238.375 2 ↓
Lo Low (pH 4.5-6) 1.46 8.91 -102.89 2 3 2 26 240.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4S)-4-methyl-2-[(4-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) 1.46 7.35 -29.23 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.46 4.85 -4.14 0 3 0 24 238.375 2 ↓
Lo Low (pH 4.5-6) 1.46 9.14 -99.83 2 3 2 26 240.391 2 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(4-methyl-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) 2.15 7.83 -35.7 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.15 6.3 -4.7 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 2.15 9.61 -112.3 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(4-methyl-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) 2.15 7.57 -35.46 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.15 5.57 -5.59 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 2.15 9.38 -110.31 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(4-methyl-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) 2.15 7.37 -33.38 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.15 5.12 -5.66 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 2.15 9.28 -108.68 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(4-methyl-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) 2.15 7.65 -35.98 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.15 5.85 -5.14 0 3 0 24 252.402 3 ↓
Lo Low (pH 4.5-6) 2.15 9.47 -113.29 2 3 2 26 254.418 3 ↓

Analogs

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Popular Name: (2S,4R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(4-methyl-1,4-diazepa…

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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) 2.71 8.59 -35.82 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.71 7.05 -4.72 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.71 10.36 -112.73 2 3 2 26 268.445 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(4-methyl-1,4-diazepa…

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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) 2.71 8.07 -35.04 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.71 5.93 -5.98 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.71 10.01 -112.09 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(4-methyl-1,4-diazepa…

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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) 2.71 8.31 -36.52 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.71 6.36 -5.42 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.71 10.14 -112.14 2 3 2 26 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(4-methyl-1,4-diazepa…

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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) 2.71 9.01 -33.33 1 3 1 25 267.437 4 ↓
Hi High (pH 8-9.5) 2.71 6.64 -4.52 0 3 0 24 266.429 4 ↓
Lo Low (pH 4.5-6) 2.71 10.52 -104 2 3 2 26 268.445 4 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(4-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) 2.79 9.06 -30.2 1 3 1 25 281.464 3 ↓
Hi High (pH 8-9.5) 2.79 6.22 -3.86 0 3 0 24 280.456 3 ↓
Lo Low (pH 4.5-6) 2.79 10.48 -102.59 2 3 2 26 282.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(4-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) 2.79 8.08 -34.99 1 3 1 25 281.464 3 ↓
Hi High (pH 8-9.5) 2.79 5.94 -5.79 0 3 0 24 280.456 3 ↓
Lo Low (pH 4.5-6) 2.79 10.02 -112.92 2 3 2 26 282.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(4-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) 2.79 8.14 -33.53 1 3 1 25 281.464 3 ↓
Hi High (pH 8-9.5) 2.79 5.89 -5.54 0 3 0 24 280.456 3 ↓
Lo Low (pH 4.5-6) 2.79 10.04 -110.19 2 3 2 26 282.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(4-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) 2.79 8.4 -36.51 1 3 1 25 281.464 3 ↓
Hi High (pH 8-9.5) 2.79 6.61 -5.03 0 3 0 24 280.456 3 ↓
Lo Low (pH 4.5-6) 2.79 10.23 -115.94 2 3 2 26 282.472 3 ↓

Parameters Provided:

ring.id = 115685
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 = 115685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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