UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-2-methyl-1,4-oxazepan-4-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [(2R)-2-methyl-1,4-oxazepan-4-yl…

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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) 0.68 3.65 -43.26 2 4 1 46 227.328 1 ↓

Analogs

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Popular Name: [(2S)-2-methyl-1,4-oxazepan-4-yl]-[(3R)-3-methylpyrrolidin-3-yl]methanone [(2S)-2-methyl-1,4-oxazepan-4-yl…

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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) 0.68 3.7 -43.56 2 4 1 46 227.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-methyl-1,4-oxazepan-4-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [(2R)-2-methyl-1,4-oxazepan-4-yl…

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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) 0.68 3.61 -43.18 2 4 1 46 227.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-1,4-oxazepan-4-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone [(2S)-2-methyl-1,4-oxazepan-4-yl…

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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) 0.68 3.63 -42.99 2 4 1 46 227.328 1 ↓

Analogs

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Popular Name: [(3S)-3-ethylpyrrolidin-3-yl]-[(2R)-2-methyl-1,4-oxazepan-4-yl]methanone [(3S)-3-ethylpyrrolidin-3-yl]-[(…

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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) 1.01 4.06 -48.65 2 4 1 46 241.355 2 ↓

Analogs

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Popular Name: [(3R)-3-ethylpyrrolidin-3-yl]-[(2R)-2-methyl-1,4-oxazepan-4-yl]methanone [(3R)-3-ethylpyrrolidin-3-yl]-[(…

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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) 1.01 4.12 -47.69 2 4 1 46 241.355 2 ↓

Analogs

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Popular Name: [(3S)-3-ethylpyrrolidin-3-yl]-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone [(3S)-3-ethylpyrrolidin-3-yl]-[(…

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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) 1.01 4.26 -49.84 2 4 1 46 241.355 2 ↓

Analogs

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Popular Name: [(3R)-3-ethylpyrrolidin-3-yl]-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone [(3R)-3-ethylpyrrolidin-3-yl]-[(…

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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) 1.01 4.16 -46.32 2 4 1 46 241.355 2 ↓

Analogs

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Popular Name: [(2R)-2-methyl-1,4-oxazepan-4-yl]-[(3S)-3-propylpyrrolidin-3-yl]methanone [(2R)-2-methyl-1,4-oxazepan-4-yl…

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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) 1.57 4.85 -48.98 2 4 1 46 255.382 3 ↓

Analogs

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Popular Name: [(2R)-2-methyl-1,4-oxazepan-4-yl]-[(3R)-3-propylpyrrolidin-3-yl]methanone [(2R)-2-methyl-1,4-oxazepan-4-yl…

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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) 1.57 4.88 -47.96 2 4 1 46 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-1,4-oxazepan-4-yl]-[(3S)-3-propylpyrrolidin-3-yl]methanone [(2S)-2-methyl-1,4-oxazepan-4-yl…

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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) 1.57 5.04 -50.12 2 4 1 46 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-methyl-1,4-oxazepan-4-yl]-[(3R)-3-propylpyrrolidin-3-yl]methanone [(2S)-2-methyl-1,4-oxazepan-4-yl…

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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) 1.57 4.92 -46.62 2 4 1 46 255.382 3 ↓

Analogs

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Popular Name: [(3S)-3-methylpyrrolidin-3-yl]-(1,4-oxazepan-4-yl)methanone [(3S)-3-methylpyrrolidin-3-yl]-(…

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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) 0.31 2.92 -43.28 2 4 1 46 213.301 1 ↓

Analogs

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Popular Name: [(3R)-3-methylpyrrolidin-3-yl]-(1,4-oxazepan-4-yl)methanone [(3R)-3-methylpyrrolidin-3-yl]-(…

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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) 0.31 2.96 -42.9 2 4 1 46 213.301 1 ↓

Analogs

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Popular Name: [(3S)-3-ethylpyrrolidin-3-yl]-(1,4-oxazepan-4-yl)methanone [(3S)-3-ethylpyrrolidin-3-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) 0.65 3.23 -47.99 2 4 1 46 227.328 2 ↓

Analogs

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Popular Name: [(3R)-3-ethylpyrrolidin-3-yl]-(1,4-oxazepan-4-yl)methanone [(3R)-3-ethylpyrrolidin-3-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) 0.65 3.41 -45.32 2 4 1 46 227.328 2 ↓

Analogs

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Popular Name: 1,4-oxazepan-4-yl-[(3S)-3-propylpyrrolidin-3-yl]methanone 1,4-oxazepan-4-yl-[(3S)-3-propyl…

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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) 1.21 3.96 -48.27 2 4 1 46 241.355 3 ↓

Analogs

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Popular Name: 1,4-oxazepan-4-yl-[(3R)-3-propylpyrrolidin-3-yl]methanone 1,4-oxazepan-4-yl-[(3R)-3-propyl…

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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) 1.21 4.21 -46.21 2 4 1 46 241.355 3 ↓

Parameters Provided:

ring.id = 305834
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 = 305834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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