UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-chloro-benzimidazole-2-thiol 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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 10.29 -33.19 2 3 1 25 308.858 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-chloro-benzimidazole-2-thiol 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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 10.17 -39.24 2 3 1 25 308.858 1 ↓

Analogs

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Popular Name: 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-fluoro-benzimidazole-2-thiol 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.67 9.84 -33.84 2 3 1 25 292.403 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-fluoro-benzimidazole-2-thiol 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.67 9.71 -39.99 2 3 1 25 292.403 1 ↓

Analogs

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Popular Name: 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-7-chloro-benzimidazole-2-thiol 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 3.16 10.09 -27.71 2 3 1 25 308.858 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-7-chloro-benzimidazole-2-thiol 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 3.16 10 -32.98 2 3 1 25 308.858 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-benzimidazole-2-thiol 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.95 10.45 -30.97 2 3 1 25 288.44 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-benzimidazole-2-thiol 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.95 10.32 -37.39 2 3 1 25 288.44 1 ↓

Analogs

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Popular Name: 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-fluoro-benzimidazole-2-thiol 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.64 9.85 -34.92 2 3 1 25 292.403 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-fluoro-benzimidazole-2-thiol 1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.64 9.71 -41.4 2 3 1 25 292.403 1 ↓

Parameters Provided:

ring.id = 589423
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 = 589423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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