UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R,6aS,9S)-9-(3-chlorophenyl)-6-(p-tolyl)-5-(2,2,2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aS,9S)-9-(3-chlorophenyl)-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) 7.01 14.64 -10.26 1 4 0 49 510.943 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9R)-9-(3-chlorophenyl)-6-(p-tolyl)-5-(2,2,2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aR,9R)-9-(3-chlorophenyl)-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) 7.01 13.38 -9.57 1 4 0 49 510.943 3 ↓

Analogs

2782765
2782765
2782766
2782766
2783741
2783741

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Popular Name: (6R,6aS,9R)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aS,9R)-9-(4-tert-butylpheny…

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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) 8.11 17.9 -13.21 1 6 0 68 580.769 9 ↓

Analogs

2782766
2782766
2783741
2783741
2782764
2782764

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Popular Name: (6S,6aR,9S)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6S,6aR,9S)-9-(4-tert-butylpheny…

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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) 8.11 17.91 -13.18 1 6 0 68 580.769 9 ↓

Analogs

2783741
2783741
2782764
2782764
2782765
2782765

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aR,9S)-9-(4-tert-butylpheny…

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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) 8.11 16.69 -17.43 1 6 0 68 580.769 9 ↓

Analogs

2783738
2783738
2768534
2768534
2768537
2768537
2768536
2768536

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Popular Name: (6R,6aR,9R)-5-acetyl-9-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benz (6R,6aR,9R)-5-acetyl-9-(3,4-dime…

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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) 4.30 9.75 -18.42 1 9 0 96 558.631 7 ↓

Analogs

2783736
2783736
2768534
2768534
2768537
2768537

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9S)-5-acetyl-9-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benz (6R,6aS,9S)-5-acetyl-9-(3,4-dime…

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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) 4.30 11.15 -21.61 1 9 0 96 558.631 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9R)-6-(3-bromophenyl)-5-caproyl-9-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazep (6R,6aR,9R)-6-(3-bromophenyl)-5-…

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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) 7.99 16.42 -12.57 1 4 0 49 557.532 6 ↓

Analogs

2784524
2784524

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9R)-5-caproyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1, (6R,6aS,9R)-5-caproyl-6-(4-chlor…

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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) 7.08 16.1 -12.73 1 6 0 68 559.106 8 ↓

Analogs

2784522
2784522

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9S)-5-caproyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1, (6R,6aS,9S)-5-caproyl-6-(4-chlor…

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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) 7.08 16.07 -13.78 1 6 0 68 559.106 8 ↓

Parameters Provided:

ring.id = 231549
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 = 231549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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