UCSF
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Analogs

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Popular Name: (3S)-8-methyl-4-propanoyl-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-8-methyl-4-propanoyl-N-(3-p…

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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) 1.38 5.82 -16 1 6 0 72 345.443 4 ↓
Lo Low (pH 4.5-6) 1.38 6.28 -51.01 2 6 1 73 346.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-methyl-4-propanoyl-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-8-methyl-4-propanoyl-N-(3-p…

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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) 1.38 5.92 -14.08 1 6 0 72 345.443 4 ↓
Lo Low (pH 4.5-6) 1.38 6.39 -42.9 2 6 1 73 346.451 4 ↓

Analogs

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Popular Name: (3S)-4-(3,3-dimethylbutanoyl)-8-methyl-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3S)-4-(3,3-dimethylbutanoyl)-8-…

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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) 2.47 7.68 -14.19 1 6 0 72 387.524 5 ↓
Lo Low (pH 4.5-6) 2.47 8.15 -49.23 2 6 1 73 388.532 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3,3-dimethylbutanoyl)-8-methyl-N-(3-pyridylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (3R)-4-(3,3-dimethylbutanoyl)-8-…

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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) 2.47 7.88 -12.71 1 6 0 72 387.524 5 ↓
Lo Low (pH 4.5-6) 2.47 8.34 -41.58 2 6 1 73 388.532 5 ↓

Parameters Provided:

ring.id = 20942
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 = 20942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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