UCSF
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Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-(4-methoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benzod (6S,6aS)-5-(4-bromobenzoyl)-6-(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) 6.65 0.78 -14.57 1 5 0 58 531.45 3 ↓

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6R,6aS)-5-(4-bromobenzoyl)-6-[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) 7.45 16.26 -10.33 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6S,6aS)-5-(4-bromobenzoyl)-6-[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) 7.45 15.28 -14.12 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aR)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6S,6aR)-5-(4-bromobenzoyl)-6-(3…

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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) 6.24 13.16 -13.73 1 6 0 68 561.476 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6R,6aS)-5-(4-bromobenzoyl)-6-(3…

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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) 6.24 13.15 -13.11 1 6 0 68 561.476 4 ↓

Analogs

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Popular Name: (6S,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6S,6aR)-5-benzoyl-6-(3,5-dichlo…

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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) 7.05 13.75 -11.58 1 5 0 59 521.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6R,6aR)-5-benzoyl-6-(3,5-dichlo…

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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) 7.05 12.87 -15.01 1 5 0 59 521.444 3 ↓

Parameters Provided:

ring.id = 230732
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 = 230732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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