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Popular Name: 1-[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-(pyrimidin-4-ylmethyl)methanamine 1-[(8S)-8-bicyclo[4.2.0]octa-1(6…

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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) 1.40 6.18 -6.06 1 3 0 38 225.295 4 ↓
Lo Low (pH 4.5-6) 1.40 7.55 -47.41 2 3 1 42 226.303 4 ↓

Analogs

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Popular Name: 1-[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-(pyrimidin-4-ylmethyl)methanamine 1-[(8R)-8-bicyclo[4.2.0]octa-1(6…

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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) 1.40 6.18 -6.62 1 3 0 38 225.295 4 ↓
Lo Low (pH 4.5-6) 1.40 7.55 -48.93 2 3 1 42 226.303 4 ↓

Analogs

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Popular Name: N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2-methylpyrimidin-4-yl)methanamine N-[[(7R)-7-bicyclo[4.2.0]octa-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) 1.49 6.15 -8.52 1 3 0 38 239.322 4 ↓
Lo Low (pH 4.5-6) 1.49 7.52 -49.05 2 3 1 42 240.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2-methylpyrimidin-4-yl)methanamine N-[[(7S)-7-bicyclo[4.2.0]octa-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) 1.49 6.15 -7.07 1 3 0 38 239.322 4 ↓
Lo Low (pH 4.5-6) 1.49 7.52 -47.58 2 3 1 42 240.33 4 ↓

Parameters Provided:

ring.id = 154597
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 = 154597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154597&filter.purchasability=annotated

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