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Analogs

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Popular Name: (3R)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-methyl-1H-1,2,4-triaz…

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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) -1.34 -1.2 -17 2 6 0 88 230.293 3 ↓
Mid Mid (pH 6-8) -1.34 -0.15 -48.99 2 6 0 91 230.293 3 ↓
Mid Mid (pH 6-8) -1.34 -0.02 -67.15 3 6 1 92 231.301 3 ↓

Analogs

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Popular Name: (3S)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-methyl-1H-1,2,4-triaz…

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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) -1.34 -1.15 -18.83 2 6 0 88 230.293 3 ↓
Mid Mid (pH 6-8) -1.34 -0.14 -49.66 2 6 0 91 230.293 3 ↓
Mid Mid (pH 6-8) -1.34 -0 -67.97 3 6 1 92 231.301 3 ↓

Analogs

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Popular Name: (3R)-N-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-ethyl-1H-1,2,4-triazo…

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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) -0.76 -0.58 -16.81 2 6 0 88 244.32 4 ↓
Mid Mid (pH 6-8) -0.76 0.6 -56.63 3 6 1 92 245.328 4 ↓

Analogs

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Popular Name: (3S)-N-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-ethyl-1H-1,2,4-triazo…

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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) -0.76 -0.53 -18.65 2 6 0 88 244.32 4 ↓
Mid Mid (pH 6-8) -0.76 0.61 -57.15 3 6 1 92 245.328 4 ↓

Analogs

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Popular Name: (3R)-N-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-ethyl-2-methyl-1,2,4-…

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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) -0.70 0.62 -18.01 1 6 0 77 258.347 4 ↓
Mid Mid (pH 6-8) -0.70 1.8 -69.07 2 6 1 81 259.355 4 ↓

Analogs

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Popular Name: (3S)-N-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-ethyl-2-methyl-1,2,4-…

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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) -0.70 0.66 -18.32 1 6 0 77 258.347 4 ↓
Mid Mid (pH 6-8) -0.70 1.79 -69.42 2 6 1 81 259.355 4 ↓

Analogs

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Popular Name: (3R)-N-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(2-methyl-5-propyl-1,2,4…

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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) -0.19 1.39 -17.84 1 6 0 77 272.374 5 ↓
Mid Mid (pH 6-8) -0.19 2.57 -69.12 2 6 1 81 273.382 5 ↓

Analogs

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Popular Name: (3S)-N-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(2-methyl-5-propyl-1,2,4…

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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) -0.19 1.43 -18.12 1 6 0 77 272.374 5 ↓
Mid Mid (pH 6-8) -0.19 2.56 -69.46 2 6 1 81 273.382 5 ↓

Analogs

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Popular Name: (3R)-N-[(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-isopropyl-2-methyl-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) -0.21 1.07 -17.86 1 6 0 77 272.374 4 ↓
Mid Mid (pH 6-8) -0.21 2.25 -68.87 2 6 1 81 273.382 4 ↓

Analogs

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Popular Name: (3S)-N-[(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-isopropyl-2-methyl-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) -0.21 1.11 -18.16 1 6 0 77 272.374 4 ↓
Mid Mid (pH 6-8) -0.21 2.24 -69.23 2 6 1 81 273.382 4 ↓

Analogs

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Popular Name: (3R)-N-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-tert-butyl-2-methyl-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) 0.45 1.62 -17.68 1 6 0 77 286.401 4 ↓
Mid Mid (pH 6-8) 0.45 2.8 -68.76 2 6 1 81 287.409 4 ↓

Analogs

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Popular Name: (3S)-N-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-tert-butyl-2-methyl-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) 0.45 1.66 -18.02 1 6 0 77 286.401 4 ↓
Mid Mid (pH 6-8) 0.45 2.79 -69.14 2 6 1 81 287.409 4 ↓

Analogs

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Popular Name: (3R)-N-[(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(5-isobutyl-2-methyl-1,2…

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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) 0.05 1.9 -17.38 1 6 0 77 286.401 5 ↓
Mid Mid (pH 6-8) 0.05 3.02 -68.64 2 6 1 81 287.409 5 ↓

Analogs

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Popular Name: (3S)-N-[(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(5-isobutyl-2-methyl-1,2…

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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) 0.05 1.95 -17.76 1 6 0 77 286.401 5 ↓
Mid Mid (pH 6-8) 0.05 3.02 -68.99 2 6 1 81 287.409 5 ↓

Analogs

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Popular Name: (3S)-1,1-dioxo-N-(4H-1,2,4-triazol-3-ylmethyl)thiolan-3-amine (3S)-1,1-dioxo-N-(4H-1,2,4-triaz…

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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) -1.42 -1.03 -18.45 2 6 0 88 216.266 3 ↓
Mid Mid (pH 6-8) -1.42 0.12 -67.72 3 6 1 92 217.274 3 ↓

Parameters Provided:

ring.id = 21492
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 = 21492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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