UCSF
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Analogs

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Popular Name: (7S)-7-(2-furyl)-2,5-dioxo-N-propyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-(2-furyl)-2,5-dioxo-N-pro…

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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) 1.46 4.85 -17.45 2 6 0 92 314.341 4 ↓
Hi High (pH 8-9.5) 1.91 4.18 -53.96 1 6 -1 95 313.333 4 ↓

Analogs

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Popular Name: (7R)-7-(2-furyl)-2,5-dioxo-N-propyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-(2-furyl)-2,5-dioxo-N-pro…

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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) 1.46 4.85 -17.44 2 6 0 92 314.341 4 ↓
Hi High (pH 8-9.5) 1.91 4.18 -53.98 1 6 -1 95 313.333 4 ↓

Analogs

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Popular Name: (7S)-N-(2-dimethylaminoethyl)-7-(2-furyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2-dimethylaminoethyl)-7-…

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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) 0.61 5.38 -45.73 3 7 1 97 344.391 5 ↓
Hi High (pH 8-9.5) 1.06 4.69 -68.92 2 7 0 100 343.383 5 ↓

Analogs

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Popular Name: (7R)-N-(2-dimethylaminoethyl)-7-(2-furyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2-dimethylaminoethyl)-7-…

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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) 0.61 5.37 -45.68 3 7 1 97 344.391 5 ↓
Hi High (pH 8-9.5) 1.06 4.69 -68.91 2 7 0 100 343.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-furyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-(2-furyl)-2,5-dioxo-1,6,7…

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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) 0.20 1.76 -17.2 3 6 0 106 272.26 2 ↓
Hi High (pH 8-9.5) 0.66 1.12 -52.97 2 6 -1 109 271.252 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-furyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-(2-furyl)-2,5-dioxo-1,6,7…

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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) 0.20 1.76 -17.2 3 6 0 106 272.26 2 ↓
Hi High (pH 8-9.5) 0.66 1.12 -53 2 6 -1 109 271.252 2 ↓

Analogs

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Popular Name: (7S)-7-(2-furyl)-N-(3-methoxypropyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-(2-furyl)-N-(3-methoxypro…

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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 3.91 -17.96 2 7 0 101 344.367 6 ↓
Hi High (pH 8-9.5) 1.29 3.24 -53.53 1 7 -1 104 343.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-furyl)-N-(3-methoxypropyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-(2-furyl)-N-(3-methoxypro…

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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 3.91 -17.97 2 7 0 101 344.367 6 ↓
Hi High (pH 8-9.5) 1.29 3.24 -53.55 1 7 -1 104 343.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-furyl)-N-(2-methoxyethyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-(2-furyl)-N-(2-methoxyeth…

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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) 0.56 3.16 -18.75 2 7 0 101 330.34 5 ↓
Hi High (pH 8-9.5) 1.02 2.5 -55.06 1 7 -1 104 329.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-furyl)-N-(2-methoxyethyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-(2-furyl)-N-(2-methoxyeth…

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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) 0.56 3.16 -18.68 2 7 0 101 330.34 5 ↓
Hi High (pH 8-9.5) 1.02 2.5 -55 1 7 -1 104 329.332 5 ↓

Parameters Provided:

ring.id = 582589
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 = 582589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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