UCSF
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Analogs

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Popular Name: 2-[(2,5-dichlorophenoxy)methyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(2,5-dichlorophenoxy)methyl]-…

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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) 2.87 6.54 -63.76 1 7 -1 108 368.152 4 ↓
Hi High (pH 8-9.5) 3.32 4.28 -127.98 0 7 -2 111 367.144 4 ↓

Analogs

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Popular Name: 2-[[4-(diethylsulfamoyl)-2-nitro-phenoxy]methyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxyli 2-[[4-(diethylsulfamoyl)-2-nitro…

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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) 1.53 6.54 -77.73 1 13 -1 191 479.447 9 ↓
Hi High (pH 8-9.5) 1.99 4.33 -139.95 0 13 -2 195 478.439 9 ↓

Analogs

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Popular Name: 6-methyl-2-[(2-nitrophenoxy)methyl]-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 6-methyl-2-[(2-nitrophenoxy)meth…

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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 6.91 -75.24 1 10 -1 154 344.259 5 ↓
Hi High (pH 8-9.5) 1.95 4.69 -143.32 0 10 -2 157 343.251 5 ↓

Analogs

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Popular Name: 2-[(2,4-dichlorophenoxy)methyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(2,4-dichlorophenoxy)methyl]-…

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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) 2.87 6.52 -65.48 1 7 -1 108 368.152 4 ↓
Hi High (pH 8-9.5) 3.32 4.28 -127.45 0 7 -2 111 367.144 4 ↓

Analogs

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Popular Name: 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[[3,5-bis(trifluoromethyl)phen…

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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) 3.30 7.49 -63.54 1 7 -1 108 435.256 6 ↓
Hi High (pH 8-9.5) 3.76 5.23 -123.65 0 7 -2 111 434.248 6 ↓

Analogs

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Popular Name: 6-methyl-4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-furo[5,4-d]pyrimidine-5-carboxylic 6-methyl-4-oxo-2-[(2,4,5-trichlo…

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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) 3.47 6.98 -63.6 1 7 -1 108 402.597 4 ↓
Hi High (pH 8-9.5) 3.93 4.73 -124.73 0 7 -2 111 401.589 4 ↓

Analogs

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Popular Name: 2-[(5-fluoro-2-nitro-phenoxy)methyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(5-fluoro-2-nitro-phenoxy)met…

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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) 1.63 6.98 -71.08 1 10 -1 154 362.249 5 ↓
Hi High (pH 8-9.5) 2.09 4.75 -137.95 0 10 -2 157 361.241 5 ↓

Parameters Provided:

ring.id = 117723
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 = 117723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117723&filter.purchasability=annotated

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