UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(3R)-1,1-dioxothiolan-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) 0.06 2.73 -57.88 2 4 1 64 256.347 2 ↓
Mid Mid (pH 6-8) 0.06 1.77 -12.77 1 4 0 59 255.339 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(3R)-1,1-dioxothiolan-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) 0.06 2.1 -57.22 2 4 1 64 256.347 2 ↓
Mid Mid (pH 6-8) 0.06 1.56 -12.22 1 4 0 59 255.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(3S)-1,1-dioxothiolan-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) 0.06 2.1 -57.21 2 4 1 64 256.347 2 ↓
Mid Mid (pH 6-8) 0.06 1.6 -13.98 1 4 0 59 255.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(3S)-1,1-dioxothiolan-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) 0.06 2.74 -58.27 2 4 1 64 256.347 2 ↓
Mid Mid (pH 6-8) 0.06 1.76 -13.54 1 4 0 59 255.339 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(3R)-1,1-dioxothiolan-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) 1.17 3.8 -57.81 2 4 1 64 298.428 2 ↓
Mid Mid (pH 6-8) 1.17 3.29 -12.03 1 4 0 59 297.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(3R)-1,1-dioxothiolan-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) 1.17 4.44 -58.42 2 4 1 64 298.428 2 ↓
Mid Mid (pH 6-8) 1.17 3.49 -12.62 1 4 0 59 297.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(3S)-1,1-dioxothiolan-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) 1.17 4.45 -58.83 2 4 1 64 298.428 2 ↓
Mid Mid (pH 6-8) 1.17 3.48 -13.35 1 4 0 59 297.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(3S)-1,1-dioxothiolan-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) 1.17 3.8 -57.74 2 4 1 64 298.428 2 ↓
Mid Mid (pH 6-8) 1.17 3.32 -13.86 1 4 0 59 297.42 2 ↓

Parameters Provided:

ring.id = 320609
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 = 320609 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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