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Analogs

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Popular Name: (4aR)-8-fluoro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[2-(4-pyridyl)e…

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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) 1.56 4.67 -9.63 1 5 0 48 326.375 3 ↓
Mid Mid (pH 6-8) 1.56 5.13 -39.19 2 5 1 50 327.383 3 ↓
Mid Mid (pH 6-8) 1.56 6.95 -54.56 2 5 1 50 327.383 3 ↓

Analogs

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Popular Name: (4aS)-8-fluoro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-[2-(4-pyridyl)e…

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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) 1.56 4.66 -9.63 1 5 0 48 326.375 3 ↓
Mid Mid (pH 6-8) 1.56 5.12 -39.17 2 5 1 50 327.383 3 ↓
Mid Mid (pH 6-8) 1.56 6.95 -54.58 2 5 1 50 327.383 3 ↓

Analogs

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Popular Name: (4aR)-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-(4-pyridyl)ethyl]-2,4…

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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) 1.43 4.6 -9.48 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.43 6.87 -50.44 2 5 1 50 309.393 3 ↓
Mid Mid (pH 6-8) 1.43 5.06 -38.17 2 5 1 50 309.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-(4-pyridyl)ethyl]-2,4…

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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) 1.43 4.6 -9.47 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.43 6.88 -50.45 2 5 1 50 309.393 3 ↓
Mid Mid (pH 6-8) 1.43 5.06 -38.18 2 5 1 50 309.393 3 ↓

Analogs

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Popular Name: (4aS)-8,9-dichloro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8,9-dichloro-3-[2-(4-pyrid…

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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) 2.68 5.58 -8.62 1 5 0 48 377.275 3 ↓
Mid Mid (pH 6-8) 2.68 7.85 -54.77 2 5 1 50 378.283 3 ↓
Mid Mid (pH 6-8) 2.68 6.04 -38.28 2 5 1 50 378.283 3 ↓

Analogs

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Popular Name: (4aR)-3-[2-(4-pyridyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5- (4aR)-3-[2-(4-pyridyl)ethyl]-8-(…

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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) 2.30 5.61 -9.94 1 5 0 48 376.382 4 ↓
Mid Mid (pH 6-8) 2.30 7.89 -56.1 2 5 1 50 377.39 4 ↓
Mid Mid (pH 6-8) 2.30 6.07 -39.6 2 5 1 50 377.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-pyridyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5- (4aS)-3-[2-(4-pyridyl)ethyl]-8-(…

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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) 2.30 5.61 -9.97 1 5 0 48 376.382 4 ↓
Mid Mid (pH 6-8) 2.30 6.07 -39.58 2 5 1 50 377.39 4 ↓
Mid Mid (pH 6-8) 2.30 7.88 -56.1 2 5 1 50 377.39 4 ↓

Parameters Provided:

ring.id = 197583
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 = 197583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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