UCSF
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Analogs

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Popular Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanone 1-[4-[(3-chlorophenyl)methyl]pip…

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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) 1.52 8.2 -34.83 0 5 0 49 377.897 5 ↓
Mid Mid (pH 6-8) 1.52 10.42 -81.14 1 5 1 50 378.905 5 ↓

Analogs

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Popular Name: 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanone 1-[4-[(2-fluorophenyl)methyl]pip…

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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) 0.98 7.74 -33.36 0 5 0 49 361.442 5 ↓
Mid Mid (pH 6-8) 0.98 9.95 -72.91 1 5 1 50 362.45 5 ↓

Analogs

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Popular Name: 1-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanon 1-[4-[(2-chloro-6-fluoro-phenyl)…

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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) 1.61 8.01 -34.14 0 5 0 49 395.887 5 ↓
Mid Mid (pH 6-8) 1.61 10.23 -69.92 1 5 1 50 396.895 5 ↓

Parameters Provided:

ring.id = 173549
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 = 173549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=173549&filter.purchasability=annotated

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