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Analogs

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

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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) -0.15 -2.2 -21.16 1 5 0 80 281.399 2 ↓
Mid Mid (pH 6-8) -0.15 -1.58 -68.49 2 5 1 85 282.407 2 ↓

Analogs

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Popular Name: (3R)-N-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-1,1-dioxo-thian-3-amine (3R)-N-[(3R)-3-methyl-1,1-dioxo-…

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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) -0.15 -2.2 -19.64 1 5 0 80 281.399 2 ↓
Mid Mid (pH 6-8) -0.15 -1.23 -68.91 2 5 1 85 282.407 2 ↓

Analogs

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Popular Name: (3S)-N-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-1,1-dioxo-thian-3-amine (3S)-N-[(3S)-3-methyl-1,1-dioxo-…

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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) -0.15 -2.27 -20.8 1 5 0 80 281.399 2 ↓
Mid Mid (pH 6-8) -0.15 -1.54 -75.87 2 5 1 85 282.407 2 ↓

Analogs

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

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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) -0.15 -2.17 -19.99 1 5 0 80 281.399 2 ↓
Mid Mid (pH 6-8) -0.15 -1.27 -69.42 2 5 1 85 282.407 2 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-[(3R)-1,1…

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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) -1.47 -3.7 -70.26 3 6 1 99 311.449 3 ↓
Hi High (pH 8-9.5) -1.47 -4.54 -21.94 2 6 0 98 310.441 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-[(3S)-1,1…

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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) -1.47 -3.66 -63.27 3 6 1 99 311.449 3 ↓
Hi High (pH 8-9.5) -1.47 -4.24 -20.55 2 6 0 98 310.441 3 ↓

Analogs

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Popular Name: (3R,4S)-4-[[(3S)-1,1-dioxothian-3-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(3S)-1,1-dioxothian-…

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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) -1.51 -5.23 -21.06 2 6 0 101 283.371 2 ↓
Mid Mid (pH 6-8) -1.51 -4.17 -68.8 3 6 1 105 284.379 2 ↓

Analogs

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Popular Name: (3R,4S)-4-[[(3R)-1,1-dioxothian-3-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(3R)-1,1-dioxothian-…

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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) -1.51 -5.37 -21.38 2 6 0 101 283.371 2 ↓
Mid Mid (pH 6-8) -1.51 -4.21 -69.37 3 6 1 105 284.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(3S)-1,1-dioxothian-3-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(3S)-1,1-dioxothian-…

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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) -1.51 -5.94 -24.22 2 6 0 101 283.371 2 ↓
Mid Mid (pH 6-8) -1.51 -4.82 -72.61 3 6 1 105 284.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(3R)-1,1-dioxothian-3-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(3R)-1,1-dioxothian-…

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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) -1.51 -5.82 -24.29 2 6 0 101 283.371 2 ↓
Mid Mid (pH 6-8) -1.51 -4.79 -74.52 3 6 1 105 284.379 2 ↓

Parameters Provided:

ring.id = 286562
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 = 286562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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