UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34549653
34549653
34549654
34549654

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Popular Name: (3aR,9bR)-2-benzyl-8-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole (3aR,9bR)-2-benzyl-8-methoxy-3,3…

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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) 3.47 9.27 -41.64 1 3 1 23 296.39 3 ↓
Mid Mid (pH 6-8) 3.47 6.91 -5.2 0 3 0 22 295.382 3 ↓

Analogs

26179546
26179546

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Popular Name: (3aS,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-7-carbonitrile (3aS,9bR)-2-benzyl-3,3a,4,9b-tet…

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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) 3.17 8.01 -7.03 0 3 0 36 290.366 2 ↓
Lo Low (pH 4.5-6) 3.17 10.38 -52.2 1 3 1 37 291.374 2 ↓

Parameters Provided:

ring.id = 513825
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 = 513825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513825&filter.purchasability=annotated

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