UCSF
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Analogs

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Popular Name: (7R)-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-1'-methyl-2',5-dioxo-3-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) 3.67 7.24 -58.37 1 6 -1 93 403.439 2 ↓
Ref Reference (pH 7) 3.48 9.81 -52.21 1 6 -1 90 403.439 2 ↓

Analogs

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Popular Name: (7S)-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-1'-methyl-2',5-dioxo-3-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) 3.67 7.23 -58.72 1 6 -1 93 403.439 2 ↓
Ref Reference (pH 7) 3.48 9.85 -52.73 1 6 -1 90 403.439 2 ↓

Analogs

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Popular Name: (7R)-5'-chloro-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2 (7R)-5'-chloro-1'-methyl-2',5-di…

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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) 4.32 7.73 -57.73 1 6 -1 93 437.884 2 ↓
Ref Reference (pH 7) 4.13 10.33 -51.85 1 6 -1 90 437.884 2 ↓

Analogs

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Popular Name: (7S)-5'-chloro-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2 (7S)-5'-chloro-1'-methyl-2',5-di…

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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) 4.32 7.74 -57.89 1 6 -1 93 437.884 2 ↓
Ref Reference (pH 7) 4.13 10.36 -52.2 1 6 -1 90 437.884 2 ↓

Analogs

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Popular Name: (7R)-2',5-dioxo-3-phenyl-1'-prop-2-ynyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carb (7R)-2',5-dioxo-3-phenyl-1'-prop…

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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) 3.83 8.66 -59.77 1 6 -1 93 427.461 3 ↓
Ref Reference (pH 7) 3.64 11.23 -53.35 1 6 -1 90 427.461 3 ↓

Analogs

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Popular Name: (7S)-2',5-dioxo-3-phenyl-1'-prop-2-ynyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carb (7S)-2',5-dioxo-3-phenyl-1'-prop…

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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) 3.83 8.65 -58.96 1 6 -1 93 427.461 3 ↓
Ref Reference (pH 7) 3.64 11.26 -53.14 1 6 -1 90 427.461 3 ↓

Analogs

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Popular Name: (7R)-5'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-5'-fluoro-2',5-dioxo-3-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) 3.56 5.25 -57.72 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.86 -52.23 2 6 -1 98 407.402 2 ↓

Analogs

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Popular Name: (7S)-5'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-5'-fluoro-2',5-dioxo-3-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) 3.56 5.26 -57.6 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.85 -51.91 2 6 -1 98 407.402 2 ↓

Analogs

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Popular Name: (7R)-5'-isopropyl-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline (7R)-5'-isopropyl-1'-methyl-2',5…

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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) 5.16 9.1 -58.54 1 6 -1 93 445.52 3 ↓
Ref Reference (pH 7) 4.97 11.68 -52.38 1 6 -1 90 445.52 3 ↓

Analogs

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Popular Name: (7S)-5'-isopropyl-1'-methyl-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline (7S)-5'-isopropyl-1'-methyl-2',5…

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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) 5.16 9.09 -58.87 1 6 -1 93 445.52 3 ↓
Ref Reference (pH 7) 4.97 11.69 -52.94 1 6 -1 90 445.52 3 ↓

Analogs

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Popular Name: (7R)-6'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-6'-fluoro-2',5-dioxo-3-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) 3.56 5.24 -55.13 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.84 -49.36 2 6 -1 98 407.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-6'-fluoro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-6'-fluoro-2',5-dioxo-3-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) 3.56 5.25 -54.59 2 6 -1 102 407.402 2 ↓
Ref Reference (pH 7) 3.38 7.84 -48.66 2 6 -1 98 407.402 2 ↓

Parameters Provided:

ring.id = 12131
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 = 12131 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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