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Analogs

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Popular Name: N-[(3R)-1-[(oxoBLAHyl)methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(oxoBLAHyl)methyl]-3-…

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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) 0.72 4.82 -53.35 2 6 1 71 328.458 4 ↓
Mid Mid (pH 6-8) 0.72 2.37 -19.76 1 6 0 70 327.45 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[(oxoBLAHyl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(oxoBLAHyl)methyl]-3-…

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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) 0.72 4.84 -57.28 2 6 1 71 328.458 4 ↓
Mid Mid (pH 6-8) 0.72 2.45 -17.65 1 6 0 70 327.45 4 ↓

Analogs

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Popular Name: [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methylBLAHone [(4aR,8aR)-2,3,4a,5,6,7,8,8a-oct…

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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) 2.41 6.4 -8.97 0 4 0 33 290.407 2 ↓
Lo Low (pH 4.5-6) 2.41 8.77 -37.86 1 4 1 34 291.415 2 ↓

Analogs

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Popular Name: [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methylBLAHone [(4aR,8aS)-2,3,4a,5,6,7,8,8a-oct…

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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) 2.41 6.19 -9.14 0 4 0 33 290.407 2 ↓
Lo Low (pH 4.5-6) 2.41 8.67 -38.83 1 4 1 34 291.415 2 ↓

Analogs

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Popular Name: [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methylBLAHone [(4aS,8aR)-2,3,4a,5,6,7,8,8a-oct…

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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) 2.41 6.23 -8.73 0 4 0 33 290.407 2 ↓
Lo Low (pH 4.5-6) 2.41 8.62 -40.29 1 4 1 34 291.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methylBLAHone [(4aS,8aS)-2,3,4a,5,6,7,8,8a-oct…

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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) 2.41 6.37 -9.23 0 4 0 33 290.407 2 ↓
Lo Low (pH 4.5-6) 2.41 8.81 -38.26 1 4 1 34 291.415 2 ↓

Analogs

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Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethylBLAHone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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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) 2.44 7.77 -10.15 0 3 0 24 288.416 2 ↓
Mid Mid (pH 6-8) 2.44 10.18 -43.79 1 3 1 25 289.424 2 ↓

Analogs

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Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethylBLAHone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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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) 2.44 6.21 -9.78 0 3 0 24 288.416 2 ↓
Mid Mid (pH 6-8) 2.44 9.13 -42.69 1 3 1 25 289.424 2 ↓

Analogs

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Popular Name: [4-(morpholinomethyl)-1-piperidyl]methylBLAHone [4-(morpholinomethyl)-1-piperidy…

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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) 1.82 7.32 -41.37 1 5 1 37 334.484 4 ↓
Hi High (pH 8-9.5) 1.82 4.93 -7.32 0 5 0 36 333.476 4 ↓
Mid Mid (pH 6-8) 1.82 9.32 -108.11 2 5 2 38 335.492 4 ↓

Analogs

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Popular Name: [4-(morpholinomethyl)-1-piperidyl]methylBLAHone [4-(morpholinomethyl)-1-piperidy…

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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) 1.82 7.46 -40.36 1 5 1 37 334.484 4 ↓
Hi High (pH 8-9.5) 1.82 5.06 -5.91 0 5 0 36 333.476 4 ↓
Mid Mid (pH 6-8) 1.82 9.52 -105.24 2 5 2 38 335.492 4 ↓

Analogs

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Popular Name: [(2R)-2-(4-fluorophenyl)morpholin-4-yl]methylBLAHone [(2R)-2-(4-fluorophenyl)morpholi…

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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) 2.77 7.91 -9.99 0 4 0 33 330.403 3 ↓
Lo Low (pH 4.5-6) 2.77 10.35 -47.9 1 4 1 34 331.411 3 ↓

Analogs

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Popular Name: [(2S)-2-(4-fluorophenyl)morpholin-4-yl]methylBLAHone [(2S)-2-(4-fluorophenyl)morpholi…

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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) 2.77 7.86 -10.51 0 4 0 33 330.403 3 ↓
Lo Low (pH 4.5-6) 2.77 10.36 -47.02 1 4 1 34 331.411 3 ↓

Parameters Provided:

ring.id = 498180
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 = 498180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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