UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyl-tetrahydropyran-2-yl]-4a-methyl-3,4,6,7,8 (1R)-4-[(2R,4aS,6R,8aR)-2-[(2S,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) 5.51 7.63 -7.01 2 6 0 77 587.636 6 ↓

Analogs

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Popular Name: (1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyl-tetrahydropyran-2-yl]-8a-methyl-3,4,4a,6, (1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,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) 5.30 7.55 -4.56 2 6 0 77 587.636 7 ↓

Analogs

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Popular Name: (1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyl-tetrahydropyran-2-yl]-8a-methyl-3,4,4a (1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2…

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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) 4.38 6.77 -5.09 3 7 0 98 603.635 7 ↓

Analogs

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Popular Name: (E,1S)-4-[(2R,4aR,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyl-tetrahydropyran-2-yl]-4a-methyl-3,4,6,7 (E,1S)-4-[(2R,4aR,6R,8aR)-2-[(2S…

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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) 5.51 8.9 -8.54 2 6 0 77 587.636 6 ↓

Analogs

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Popular Name: (2R,4aS,6S,7R,8S,8aS)-6-benzyloxy-7-(2,4-dinitroanilino)-2-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[ (2R,4aS,6S,7R,8S,8aS)-6-benzylox…

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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) 4.99 12.55 -12.94 2 11 0 152 521.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7R,8S,8aS)-6-benzyloxy-7-(2,4-dinitroanilino)-2-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[ (2R,4aS,6R,7R,8S,8aS)-6-benzylox…

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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) 4.99 12.33 -10.71 2 11 0 152 521.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6S,7S,8S,8aS)-6-benzyloxy-7-(2,4-dinitroanilino)-2-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[ (2R,4aS,6S,7S,8S,8aS)-6-benzylox…

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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) 4.99 12.35 -15.93 2 11 0 152 521.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8S,8aS)-6-benzyloxy-7-(2,4-dinitroanilino)-2-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[ (2R,4aS,6R,7S,8S,8aS)-6-benzylox…

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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) 4.99 12.14 -16.92 2 11 0 152 521.526 8 ↓

Parameters Provided:

ring.id = 11708
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 = 11708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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