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Analogs

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Popular Name: (6aR,10aR)-6,6-dimethyl-10-methylene-3-[(1S)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenan (6aR,10aR)-6,6-dimethyl-10-methy…

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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) 7.24 12.41 -5.01 2 2 0 32 389.583 5 ↓
Mid Mid (pH 6-8) 7.24 12.69 -38.42 3 2 1 37 390.591 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aR)-6,6-dimethyl-10-methylene-3-[(1R)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenan (6aR,10aR)-6,6-dimethyl-10-methy…

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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) 7.24 12.41 -4.91 2 2 0 32 389.583 5 ↓
Mid Mid (pH 6-8) 7.24 12.69 -38.2 3 2 1 37 390.591 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aS)-6,6-dimethyl-10-methylene-3-[(1S)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenan (6aR,10aS)-6,6-dimethyl-10-methy…

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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) 7.24 12.16 -5.56 2 2 0 32 389.583 5 ↓
Mid Mid (pH 6-8) 7.24 12.51 -38.81 3 2 1 37 390.591 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,10aS)-6,6-dimethyl-10-methylene-3-[(1R)-1-methyl-4-phenyl-butyl]-5,6a,7,8,9,10a-hexahydrophenan (6aR,10aS)-6,6-dimethyl-10-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 7.24 12.16 -5.53 2 2 0 32 389.583 5 ↓
Mid Mid (pH 6-8) 7.24 12.51 -38.57 3 2 1 37 390.591 5 ↓

Parameters Provided:

ring.id = 197140
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 = 197140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197140&filter.purchasability=annotated

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