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Analogs

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Popular Name: (5R)-5-[(5-bromo-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-[(5-bromo-2-thienyl)methy…

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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) 2.42 6.58 -59.75 3 3 1 49 340.266 3 ↓
Hi High (pH 8-9.5) 2.42 5.35 -11 2 3 0 45 339.258 3 ↓

Analogs

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Popular Name: (5S)-5-[(5-bromo-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-[(5-bromo-2-thienyl)methy…

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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) 2.42 6.58 -59.3 3 3 1 49 340.266 3 ↓
Hi High (pH 8-9.5) 2.42 5.64 -11.67 2 3 0 45 339.258 3 ↓

Analogs

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Popular Name: (5R)-5-[(5-chloro-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-[(5-chloro-2-thienyl)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) 2.29 6.48 -59.58 3 3 1 49 295.815 3 ↓
Hi High (pH 8-9.5) 2.29 5.24 -10.97 2 3 0 45 294.807 3 ↓

Analogs

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Popular Name: (5S)-5-[(5-chloro-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-[(5-chloro-2-thienyl)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) 2.29 6.48 -59.09 3 3 1 49 295.815 3 ↓
Hi High (pH 8-9.5) 2.29 5.53 -11.59 2 3 0 45 294.807 3 ↓

Analogs

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Popular Name: (5R)-5-[(4-bromo-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-[(4-bromo-2-thienyl)methy…

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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) 2.23 6.45 -57.98 3 3 1 49 340.266 3 ↓
Hi High (pH 8-9.5) 2.23 5.52 -11.16 2 3 0 45 339.258 3 ↓

Analogs

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Popular Name: (5S)-5-[(4-bromo-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-[(4-bromo-2-thienyl)methy…

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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) 2.23 6.45 -57.88 3 3 1 49 340.266 3 ↓
Hi High (pH 8-9.5) 2.23 5.23 -10.53 2 3 0 45 339.258 3 ↓

Analogs

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Popular Name: (5R)-5-(2-thienylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-(2-thienylmethylamino)-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) 1.49 5.85 -54.62 3 3 1 49 261.37 3 ↓
Hi High (pH 8-9.5) 1.49 4.62 -10.5 2 3 0 45 260.362 3 ↓

Analogs

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Popular Name: (5S)-5-(2-thienylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-(2-thienylmethylamino)-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) 1.49 5.85 -54.25 3 3 1 49 261.37 3 ↓
Hi High (pH 8-9.5) 1.49 4.91 -10.95 2 3 0 45 260.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[(5-methyl-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5R)-5-[(5-methyl-2-thienyl)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) 1.71 6.68 -54.44 3 3 1 49 275.397 3 ↓
Hi High (pH 8-9.5) 1.71 5.45 -10.71 2 3 0 45 274.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(5-methyl-2-thienyl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (5S)-5-[(5-methyl-2-thienyl)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) 1.71 6.68 -54 3 3 1 49 275.397 3 ↓
Hi High (pH 8-9.5) 1.71 5.74 -11.18 2 3 0 45 274.389 3 ↓

Parameters Provided:

ring.id = 561417
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 = 561417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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