UCSF
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Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diethyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3R,12bS)-3-[2-(1-adamantylme…

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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) 5.44 14.69 -24.35 2 8 0 95 588.793 8 ↓

Analogs

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Popular Name: (1S,3S,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diethyl-9-methoxy-12b-methyl-4-oxo-1,2,3 (1S,3S,12bS)-3-[2-(1-adamantylme…

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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) 5.44 13.09 -20.84 2 8 0 95 588.793 8 ↓

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-9-methoxy-12b-methyl-4-oxo-1 (1S,3R,12bS)-3-[2-(1-adamantylme…

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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) 6.04 15.49 -23.18 2 8 0 95 616.847 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-9-methoxy-12b-methyl-4-oxo-1 (1S,3S,12bS)-3-[2-(1-adamantylme…

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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) 6.04 13.39 -19.09 2 8 0 95 616.847 8 ↓

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-9-chloro-N,N-diethyl-12b-methyl-4-oxo-1,2,3, (1S,3R,12bS)-3-[2-(1-adamantylme…

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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) 6.07 15.92 -22.67 2 7 0 86 593.212 7 ↓

Analogs

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Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-12b-methyl-4-oxo-1,2,3,6,7,1 (1S,3R,12bS)-3-[2-(1-adamantylme…

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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) 6.00 16.2 -21.06 2 7 0 86 586.821 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-N,N-diisopropyl-12b-methyl-4-oxo-1,2,3,6,7,1 (1S,3S,12bS)-3-[2-(1-adamantylme…

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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) 6.00 14.1 -16.87 2 7 0 86 586.821 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxo-ethyl]-9-chloro-N,N-diisopropyl-12b-methyl-4-oxo-1, (1S,3R,12bS)-3-[2-(1-adamantylme…

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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) 6.66 16.71 -21.35 2 7 0 86 621.266 7 ↓

Parameters Provided:

ring.id = 473814
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 = 473814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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