UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]methyl]benzonitrile 4-[[(2R)-2-(1,3-dioxolan-2-yl)-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) 2.20 6.08 -6.25 0 4 0 45 272.348 3 ↓
Mid Mid (pH 6-8) 2.20 8.2 -40.69 1 4 1 47 273.356 3 ↓

Analogs

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Popular Name: 4-[[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]methyl]benzonitrile 4-[[(2S)-2-(1,3-dioxolan-2-yl)-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) 2.20 6.13 -6.33 0 4 0 45 272.348 3 ↓
Mid Mid (pH 6-8) 2.20 8.15 -40.92 1 4 1 47 273.356 3 ↓

Analogs

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Popular Name: (2R)-2-(1,3-dioxolan-2-yl)-1-[(3-fluorophenyl)methyl]piperidine (2R)-2-(1,3-dioxolan-2-yl)-1-[(3…

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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) 2.58 7.88 -32.56 1 3 1 23 266.336 3 ↓
Mid Mid (pH 6-8) 2.58 5.76 -4.16 0 3 0 22 265.328 3 ↓

Analogs

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Popular Name: (2S)-2-(1,3-dioxolan-2-yl)-1-[(3-fluorophenyl)methyl]piperidine (2S)-2-(1,3-dioxolan-2-yl)-1-[(3…

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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) 2.58 7.83 -34.17 1 3 1 23 266.336 3 ↓
Mid Mid (pH 6-8) 2.58 5.8 -5.01 0 3 0 22 265.328 3 ↓

Analogs

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Popular Name: (2R)-2-(1,3-dioxolan-2-yl)-1-[(3-methoxyphenyl)methyl]piperidine (2R)-2-(1,3-dioxolan-2-yl)-1-[(3…

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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) 2.47 7.11 -30.26 1 4 1 32 278.372 4 ↓
Mid Mid (pH 6-8) 2.47 4.98 -5.12 0 4 0 31 277.364 4 ↓

Analogs

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Popular Name: (2S)-2-(1,3-dioxolan-2-yl)-1-[(3-methoxyphenyl)methyl]piperidine (2S)-2-(1,3-dioxolan-2-yl)-1-[(3…

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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) 2.47 7.06 -31.57 1 4 1 32 278.372 4 ↓
Mid Mid (pH 6-8) 2.47 5.04 -5.82 0 4 0 31 277.364 4 ↓

Analogs

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Popular Name: 2-[4-chloro-2-[[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]methyl]phenoxy]acetonitrile 2-[4-chloro-2-[[(2R)-2-(1,3-diox…

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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) 2.89 8.43 -35.62 1 5 1 56 337.827 5 ↓
Mid Mid (pH 6-8) 2.89 6.26 -8.85 0 5 0 55 336.819 5 ↓

Analogs

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Popular Name: 2-[4-chloro-2-[[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]methyl]phenoxy]acetonitrile 2-[4-chloro-2-[[(2S)-2-(1,3-diox…

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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) 2.89 8.54 -35.54 1 5 1 56 337.827 5 ↓
Mid Mid (pH 6-8) 2.89 6.49 -10.6 0 5 0 55 336.819 5 ↓

Parameters Provided:

ring.id = 350899
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 = 350899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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