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Analogs

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Popular Name: 2-[(1S,3S,12bS)-4-oxo-12b-phenethyl-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]qui 2-[(1S,3S,12bS)-4-oxo-12b-phenet…

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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) 5.21 15.22 -24.48 2 8 0 98 617.794 9 ↓
Lo Low (pH 4.5-6) 5.21 15.57 -49.78 3 8 1 100 618.802 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-4-oxo-12b-phenethyl-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]qui 2-[(1S,3R,12bS)-4-oxo-12b-phenet…

Find On: PubMed — Wikipedia — Google

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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) 5.21 16.96 -28.44 2 8 0 98 617.794 9 ↓
Lo Low (pH 4.5-6) 5.21 17.31 -49.41 3 8 1 100 618.802 9 ↓

Parameters Provided:

ring.id = 484678
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 = 484678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484678&filter.purchasability=annotated

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