UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(2-fluorophenyl)piper…

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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) 2.49 9.79 -38.14 1 3 1 25 277.363 3 ↓
Mid Mid (pH 6-8) 2.49 7.76 -8.88 0 3 0 24 276.355 3 ↓

Analogs

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Popular Name: (2R)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(2-fluorophenyl)piper…

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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) 2.49 9.79 -32.52 1 3 1 25 277.363 3 ↓
Mid Mid (pH 6-8) 2.49 7.77 -7.11 0 3 0 24 276.355 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(2,3-dimethylphenyl)p…

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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) 3.18 11.3 -35.63 1 3 1 25 287.427 3 ↓
Mid Mid (pH 6-8) 3.18 9.25 -6.02 0 3 0 24 286.419 3 ↓

Analogs

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Popular Name: (2R)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(2,3-dimethylphenyl)p…

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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) 3.18 11.19 -36.52 1 3 1 25 287.427 3 ↓
Mid Mid (pH 6-8) 3.18 9.15 -6.31 0 3 0 24 286.419 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(m-tolyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(m-tolyl)piperazin-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) 2.80 9.81 -44.4 1 3 1 25 273.4 3 ↓
Mid Mid (pH 6-8) 2.80 8.07 -6.79 0 3 0 24 272.392 3 ↓

Analogs

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Popular Name: (2R)-2-[[4-(m-tolyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(m-tolyl)piperazin-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) 2.80 9.96 -37.45 1 3 1 25 273.4 3 ↓
Mid Mid (pH 6-8) 2.80 7.93 -6.81 0 3 0 24 272.392 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(4-methoxyphenyl)pipe…

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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) 2.44 8.43 -46.76 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.44 6.69 -7.95 0 4 0 33 288.391 4 ↓

Analogs

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Popular Name: (2R)-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(4-methoxyphenyl)pipe…

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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) 2.44 8.41 -46.78 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.44 6.68 -7.95 0 4 0 33 288.391 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(4-fluorophenyl)piper…

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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) 2.54 9.2 -48.55 1 3 1 25 277.363 3 ↓
Mid Mid (pH 6-8) 2.54 7.47 -7.02 0 3 0 24 276.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(4-fluorophenyl)piper…

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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) 2.54 9.19 -48.55 1 3 1 25 277.363 3 ↓
Mid Mid (pH 6-8) 2.54 7.45 -7.07 0 3 0 24 276.355 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(3-chlorophenyl)piper…

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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) 3.03 9.79 -38.89 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.03 7.76 -6.49 0 3 0 24 292.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(3-chlorophenyl)piper…

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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) 3.03 9.8 -39.09 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.03 7.77 -6.52 0 3 0 24 292.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(2-methoxyphenyl)pipe…

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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) 2.39 9.09 -36.4 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.39 7.06 -8.7 0 4 0 33 288.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(2-methoxyphenyl)pipe…

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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) 2.39 9.1 -32.91 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.39 7.07 -7.5 0 4 0 33 288.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(3-methoxyphenyl)pipe…

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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 8.44 -45.85 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.41 6.7 -8.14 0 4 0 33 288.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(3-methoxyphenyl)pipe…

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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 8.59 -38.75 1 4 1 34 289.399 4 ↓
Mid Mid (pH 6-8) 2.41 6.56 -8.27 0 4 0 33 288.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(2-chlorophenyl)piper…

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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) 3.01 10.47 -37.07 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.01 8.45 -7.25 0 3 0 24 292.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(2-chlorophenyl)piper…

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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) 3.01 10.42 -31.84 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.01 8.39 -5.94 0 3 0 24 292.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(4-chlorophenyl)piper…

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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) 3.06 9.8 -40.02 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.06 7.77 -6.32 0 3 0 24 292.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(4-chlorophenyl)piper…

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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) 3.06 9.64 -47.36 1 3 1 25 293.818 3 ↓
Mid Mid (pH 6-8) 3.06 7.91 -6.41 0 3 0 24 292.81 3 ↓

Parameters Provided:

ring.id = 114970
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 = 114970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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