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Analogs

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Popular Name: (3R)-3-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3-phenyl-propanenitrile (3R)-3-[[(3S)-1,1-dioxothiolan-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) 0.14 4.93 -67.59 2 4 1 75 279.385 5 ↓
Mid Mid (pH 6-8) 0.14 3.7 -16.45 1 4 0 70 278.377 5 ↓

Analogs

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Popular Name: (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3-phenyl-propanenitrile (3S)-3-[[(3S)-1,1-dioxothiolan-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) 0.14 4.93 -68.47 2 4 1 75 279.385 5 ↓
Mid Mid (pH 6-8) 0.14 3.67 -15.94 1 4 0 70 278.377 5 ↓

Analogs

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Popular Name: (3R)-3-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-3-phenyl-propanenitrile (3R)-3-[[(3R)-1,1-dioxothiolan-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) 0.14 4.93 -68.75 2 4 1 75 279.385 5 ↓
Mid Mid (pH 6-8) 0.14 3.73 -16.37 1 4 0 70 278.377 5 ↓

Analogs

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Popular Name: (3S)-3-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-3-phenyl-propanenitrile (3S)-3-[[(3R)-1,1-dioxothiolan-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) 0.14 4.94 -67.77 2 4 1 75 279.385 5 ↓
Mid Mid (pH 6-8) 0.14 3.71 -16.31 1 4 0 70 278.377 5 ↓

Analogs

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Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) 1.32 3.43 -65.51 2 5 1 69 314.427 8 ↓
Hi High (pH 8-9.5) 1.32 2.06 -16.25 1 5 0 65 313.419 8 ↓

Analogs

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Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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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) 1.32 3.43 -65.11 2 5 1 69 314.427 8 ↓
Hi High (pH 8-9.5) 1.32 2.12 -15.41 1 5 0 65 313.419 8 ↓

Analogs

41660295
41660295

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Popular Name: 1-(5-bromo-2-prop-2-ynoxy-phenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]methanamine 1-(5-bromo-2-prop-2-ynoxy-phenyl…

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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) 2.35 5.38 -60.65 2 4 1 60 373.292 6 ↓

Analogs

41660295
41660295

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Popular Name: 1-(5-bromo-2-prop-2-ynoxy-phenyl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]methanamine 1-(5-bromo-2-prop-2-ynoxy-phenyl…

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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) 2.35 5.39 -60.9 2 4 1 60 373.292 6 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]ethanamine (1S)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.51 5.69 -66.28 2 3 1 51 412.167 4 ↓
Hi High (pH 8-9.5) 3.51 4.56 -12.67 1 3 0 46 411.159 4 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]ethanamine (1R)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.51 5.69 -66.32 2 3 1 51 412.167 4 ↓
Hi High (pH 8-9.5) 3.51 4.69 -13.42 1 3 0 46 411.159 4 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dibromophenyl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]ethanamine (1S)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.51 5.68 -66.75 2 3 1 51 412.167 4 ↓
Hi High (pH 8-9.5) 3.51 4.6 -12.58 1 3 0 46 411.159 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-dibromophenyl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]ethanamine (1R)-1-(2,4-dibromophenyl)-N-[[(…

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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) 3.51 5.69 -66.4 2 3 1 51 412.167 4 ↓
Hi High (pH 8-9.5) 3.51 4.74 -13.03 1 3 0 46 411.159 4 ↓

Parameters Provided:

ring.id = 266040
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 = 266040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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