UCSF
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Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1,2,4-triazole-3-thiol 5-(8-azaspiro[4.5]decan-8-yl)-4-…

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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) 2.13 10.58 -9.81 1 4 0 37 266.414 2 ↓
Mid Mid (pH 6-8) 2.86 10.71 -44.49 0 4 -1 34 265.406 2 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-4-methyl-1,2,4-triazole-3-thiol 5-(8-azaspiro[4.5]decan-8-yl)-4-…

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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) 1.75 9.94 -10.09 1 4 0 37 252.387 1 ↓
Mid Mid (pH 6-8) 2.48 9.84 -43.7 0 4 -1 34 251.379 1 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(8-azaspiro[4.5]decan-8-yl)-4-…

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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) 2.49 10.75 -8.65 1 4 0 37 280.441 2 ↓
Mid Mid (pH 6-8) 3.22 11.07 -43.25 0 4 -1 34 279.433 2 ↓

Parameters Provided:

ring.id = 318707
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 = 318707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=318707&filter.purchasability=annotated

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