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Analogs

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Popular Name: (3R)-N-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(2R)-2-ethylpyrrolidi…

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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) 0.92 2.73 -45 2 4 1 51 261.411 5 ↓
Mid Mid (pH 6-8) 0.92 3.91 -139.9 3 4 2 55 262.419 5 ↓

Analogs

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Popular Name: (3R)-N-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(2S)-2-ethylpyrrolidi…

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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) 0.92 2.75 -45.32 2 4 1 51 261.411 5 ↓
Mid Mid (pH 6-8) 0.92 3.93 -140.73 3 4 2 55 262.419 5 ↓

Analogs

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Popular Name: (3R)-N-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(2R)-2-methylpyrrolid…

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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) 0.38 1.97 -45.25 2 4 1 51 247.384 4 ↓
Hi High (pH 8-9.5) 0.38 -0.28 -10.22 1 4 0 49 246.376 4 ↓
Mid Mid (pH 6-8) 0.38 3.14 -139.2 3 4 2 55 248.392 4 ↓

Analogs

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Popular Name: (3R)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(2S)-2-methylpyrrolid…

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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) 0.38 1.89 -45.42 2 4 1 51 247.384 4 ↓
Hi High (pH 8-9.5) 0.38 -0.21 -10.3 1 4 0 49 246.376 4 ↓
Mid Mid (pH 6-8) 0.38 3.07 -139.66 3 4 2 55 248.392 4 ↓

Analogs

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Popular Name: (3R)-N-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(3R)-3-methylpyrrolid…

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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) 0.53 1.9 -47.42 2 4 1 51 247.384 4 ↓
Mid Mid (pH 6-8) 0.53 3.07 -141.78 3 4 2 55 248.392 4 ↓

Analogs

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Popular Name: (3R)-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-[(3S)-3-methylpyrrolid…

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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) 0.53 1.96 -47.26 2 4 1 51 247.384 4 ↓
Mid Mid (pH 6-8) 0.53 3.13 -141.62 3 4 2 55 248.392 4 ↓

Analogs

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Popular Name: (3R)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(2S)-3-methyl-2-pyrrolid…

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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) 1.16 2.82 -44.48 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.16 3.99 -142.45 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: (3R)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(2R)-3-methyl-2-pyrrolid…

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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) 1.16 4.3 -45.44 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.16 4.61 -136.51 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: (3S)-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(2S)-3-methyl-2-pyrrolid…

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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) 1.16 2.84 -46.15 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.16 3.98 -142.6 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: (3S)-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(2R)-3-methyl-2-pyrrolid…

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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) 1.16 4.34 -45.29 2 4 1 51 275.438 5 ↓
Mid Mid (pH 6-8) 1.16 4.69 -136.91 3 4 2 55 276.446 5 ↓

Analogs

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Popular Name: (3R)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[2-[[(3R)-1,1-dioxothiola…

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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) -0.20 1.14 -110.41 3 5 2 58 277.434 5 ↓
Hi High (pH 8-9.5) -0.20 -2.43 -10.9 1 5 0 53 275.418 5 ↓
Mid Mid (pH 6-8) -0.20 -0.02 -43.73 2 5 1 54 276.426 5 ↓

Analogs

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Popular Name: (3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[2-[[(3R)-1,1-dioxothiola…

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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) -0.20 1.16 -111.05 3 5 2 58 277.434 5 ↓
Hi High (pH 8-9.5) -0.20 -2.4 -10.69 1 5 0 53 275.418 5 ↓
Mid Mid (pH 6-8) -0.20 -0.01 -44.44 2 5 1 54 276.426 5 ↓

Analogs

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Popular Name: (3R)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[2-[[(3R)-1,1-dioxothiola…

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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) 0.55 2.19 -109.8 3 5 2 58 305.488 7 ↓
Hi High (pH 8-9.5) 0.55 -1.11 -10.32 1 5 0 53 303.472 7 ↓
Mid Mid (pH 6-8) 0.55 1.01 -41.72 2 5 1 54 304.48 7 ↓

Analogs

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Popular Name: (3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[2-[[(3R)-1,1-dioxothiola…

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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) 0.55 2.22 -110.51 3 5 2 58 305.488 7 ↓
Hi High (pH 8-9.5) 0.55 -1.14 -10.28 1 5 0 53 303.472 7 ↓
Mid Mid (pH 6-8) 0.55 0.98 -42.4 2 5 1 54 304.48 7 ↓

Parameters Provided:

ring.id = 47240
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 = 47240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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