UCSF
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Analogs

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Popular Name: (3R,4S)-1,1-dioxo-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiolan-3-ol (3R,4S)-1,1-dioxo-4-(2,3,4,5-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) 0.02 1.02 -53.07 3 5 1 74 283.373 1 ↓
Hi High (pH 8-9.5) 0.02 -0.23 -13.02 2 5 0 70 282.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1,1-dioxo-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiolan-3-ol (3R,4R)-1,1-dioxo-4-(2,3,4,5-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) 0.02 0.24 -45.71 3 5 1 74 283.373 1 ↓
Hi High (pH 8-9.5) 0.02 -1.04 -10.64 2 5 0 70 282.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiolane (3R)-3-(2,3,4,5-tetrahydro-1,4-b…

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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) 0.93 3.31 -53.42 2 4 1 54 267.374 1 ↓
Hi High (pH 8-9.5) 0.93 2.04 -12.02 1 4 0 49 266.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)thiolane (3S)-3-(2,3,4,5-tetrahydro-1,4-b…

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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) 0.93 3.33 -55.68 2 4 1 54 267.374 1 ↓
Hi High (pH 8-9.5) 0.93 2.05 -11.74 1 4 0 49 266.366 1 ↓

Parameters Provided:

ring.id = 280769
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 = 280769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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