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Popular Name: 2-(azocan-1-ylmethyl)-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione 2-(azocan-1-ylmethyl)-5-[(3S)-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) 1.06 8.72 -48.23 1 6 1 61 359.541 3 ↓
Hi High (pH 8-9.5) 1.06 7.43 -21.25 0 6 0 60 358.533 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(azocan-1-ylmethyl)-5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione 2-(azocan-1-ylmethyl)-5-[(3R)-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) 1.06 8.75 -48.3 1 6 1 61 359.541 3 ↓
Hi High (pH 8-9.5) 1.06 7.45 -22.28 0 6 0 60 358.533 3 ↓

Parameters Provided:

ring.id = 258906
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 = 258906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=258906&filter.purchasability=annotated

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