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Analogs

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Popular Name: N-[3-[(3S,4aS,7aR)-1-methyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4 N-[3-[(3S,4aS,7aR)-1-methyl-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) 0.62 0.27 -107.21 1 10 -2 150 438.487 3 ↓
Mid Mid (pH 6-8) 0.04 -0.19 -53.7 1 10 -1 144 439.495 3 ↓
Mid Mid (pH 6-8) 0.04 0.42 -29.46 1 10 0 144 439.495 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S,4aR,7aR)-1-methyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4 N-[3-[(3S,4aR,7aR)-1-methyl-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) 0.62 0.12 -105.49 1 10 -2 150 438.487 3 ↓
Mid Mid (pH 6-8) 0.04 0.53 -28.28 1 10 0 144 439.495 3 ↓
Lo Low (pH 4.5-6) 0.04 0.23 -22.97 2 10 0 142 440.503 3 ↓

Analogs

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Popular Name: N-[3-[(4aS,7aR)-1-(2-dimethylaminoethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridi N-[3-[(4aS,7aR)-1-(2-dimethylami…

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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) 0.65 2.29 -118.81 2 11 -1 155 496.591 6 ↓
Hi High (pH 8-9.5) 0.65 -0.16 -108.63 1 11 -2 153 495.583 6 ↓

Analogs

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Popular Name: N-[3-[(4aS,7aS)-1-(2-dimethylaminoethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridi N-[3-[(4aS,7aS)-1-(2-dimethylami…

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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) 0.65 2.29 -117.73 2 11 -1 155 496.591 6 ↓
Hi High (pH 8-9.5) 0.65 -0.18 -104.86 1 11 -2 153 495.583 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-(2-dimethylaminoethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridi N-[3-[(4aR,7aS)-1-(2-dimethylami…

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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) 0.65 2.53 -119.79 2 11 -1 155 496.591 6 ↓
Hi High (pH 8-9.5) 0.65 0.04 -108.65 1 11 -2 153 495.583 6 ↓

Analogs

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Popular Name: N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-diox N-[3-[(4aR,7aS)-4-hydroxy-2-oxo-…

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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) 2.32 3.6 -107.28 1 10 -2 150 500.558 4 ↓
Mid Mid (pH 6-8) 2.32 3.44 -53.28 2 10 -1 148 501.566 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-diox N-[3-[(4aS,7aS)-4-hydroxy-2-oxo-…

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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) 2.32 3.62 -106 1 10 -2 150 500.558 4 ↓
Mid Mid (pH 6-8) 2.32 3.45 -52.77 2 10 -1 148 501.566 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-diox N-[3-[(4aR,7aR)-4-hydroxy-2-oxo-…

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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) 2.32 3.51 -105.63 1 10 -2 150 500.558 4 ↓
Mid Mid (pH 6-8) 2.32 3.46 -53.48 2 10 -1 148 501.566 4 ↓

Parameters Provided:

ring.id = 110123
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 = 110123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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