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Analogs

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Popular Name: 5-(5-bicyclo[2.2.0]hexa-1(6),2,4-trienyl)-3-methyl-1,2,4-oxadiazole 5-(5-bicyclo[2.2.0]hexa-1(6),2,4…

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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) 1.66 4.13 -11.09 0 3 0 39 158.16 1 ↓

Analogs

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Popular Name: 3-(5-bicyclo[2.2.0]hexa-1(6),2,4-trienyl)-5-methyl-1,2,4-oxadiazole 3-(5-bicyclo[2.2.0]hexa-1(6),2,4…

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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) 1.99 4.14 -12.45 0 3 0 39 158.16 1 ↓

Analogs

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Popular Name: Bicyclo[4.2.0]octa-1,3,5,7-tetraene-3-carboxylic acid Bicyclo[4.2.0]octa-1,3,5,7-tetra…

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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) 2.44 6.5 -51.17 0 2 -1 40 145.137 1 ↓

Analogs

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Popular Name: Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-amine Bicyclo[4.2.0]octa-1,3,5,7-tetra…

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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 3.82 -4.78 2 1 0 26 117.151 0 ↓

Analogs

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Popular Name: Bicyclo[4.2.0]octa-1,3,5,7-tetraen-3-ylmethanol Bicyclo[4.2.0]octa-1,3,5,7-tetra…

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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) 1.87 3.23 -6.33 1 1 0 20 132.162 1 ↓

Parameters Provided:

ring.id = 198262
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 = 198262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198262&filter.purchasability=annotated

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