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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazole-3-carboxylic 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 0.83 5.8 -66.36 1 6 0 74 265.313 3 ↓
Hi High (pH 8-9.5) 0.83 6.21 -63.43 1 6 0 74 265.313 3 ↓
Lo Low (pH 4.5-6) 0.83 7.74 -123.57 2 6 1 75 266.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazol-3-yl]-N-meth 1-[5-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 0.81 5.12 -84.1 3 5 2 50 266.389 4 ↓
Hi High (pH 8-9.5) 0.81 5.52 -99.41 3 5 2 50 266.389 4 ↓
Hi High (pH 8-9.5) 0.81 4.07 -40.54 2 5 1 46 265.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazol-3-yl]methyl N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.19 5.98 -83.66 3 5 2 50 280.416 5 ↓
Hi High (pH 8-9.5) 1.19 5 -40.36 2 5 1 46 279.408 5 ↓
Hi High (pH 8-9.5) 1.19 6.38 -99.35 3 5 2 50 280.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazol-3-yl]methyl N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.69 6.73 -84.85 3 5 2 50 294.443 6 ↓
Hi High (pH 8-9.5) 1.69 7.13 -100.79 3 5 2 50 294.443 6 ↓
Lo Low (pH 4.5-6) 1.69 8.67 -183.85 4 5 3 52 295.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazol-3-yl]methyl N-[[5-[[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.49 6.5 -82.55 3 5 2 50 294.443 5 ↓
Hi High (pH 8-9.5) 1.49 6.9 -97.74 3 5 2 50 294.443 5 ↓
Hi High (pH 8-9.5) 1.49 5.68 -40.15 2 5 1 46 293.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]isoxazol-3-yl]methanami [5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 0.44 3.24 -89.33 4 5 2 61 252.362 3 ↓
Hi High (pH 8-9.5) 0.44 3.65 -104.41 4 5 2 61 252.362 3 ↓
Hi High (pH 8-9.5) 0.44 3.24 -42.76 3 5 1 60 251.354 3 ↓

Parameters Provided:

ring.id = 313233
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 = 313233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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