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Analogs

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Popular Name: (6S,8R)-6,8-dimethyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (6S,8R)-6,8-dimethyl-2,3,6,7,8,9…

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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) 1.86 4.95 -40.07 2 3 1 35 220.292 0 ↓
Mid Mid (pH 6-8) 1.86 3.76 -5.67 1 3 0 30 219.284 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,8S)-6,8-dimethyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (6S,8S)-6,8-dimethyl-2,3,6,7,8,9…

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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) 1.86 4.89 -40.4 2 3 1 35 220.292 0 ↓
Mid Mid (pH 6-8) 1.86 3.71 -4.98 1 3 0 30 219.284 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8R)-6,8-dimethyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (6R,8R)-6,8-dimethyl-2,3,6,7,8,9…

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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) 1.86 4.89 -40.32 2 3 1 35 220.292 0 ↓
Mid Mid (pH 6-8) 1.86 3.69 -5.61 1 3 0 30 219.284 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,8S)-6,8-dimethyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline (6R,8S)-6,8-dimethyl-2,3,6,7,8,9…

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) 1.86 4.95 -40.05 2 3 1 35 220.292 0 ↓
Mid Mid (pH 6-8) 1.86 3.74 -5.02 1 3 0 30 219.284 0 ↓

Parameters Provided:

ring.id = 23547
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 = 23547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23547&filter.purchasability=annotated

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