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Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(thiazol-4-ylmethyl)thian-3-amine (3S)-3-(aminomethyl)-N-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) -0.42 -1.32 -47.41 3 5 1 78 290.434 4 ↓
Hi High (pH 8-9.5) -0.42 -2.17 -13.92 2 5 0 76 289.426 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(thiazol-4-ylmethyl)thian-3-amine (3R)-3-(aminomethyl)-N-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) -0.42 -1.32 -43.51 3 5 1 78 290.434 4 ↓
Hi High (pH 8-9.5) -0.42 -2.18 -13.66 2 5 0 76 289.426 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-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) -0.71 -0.5 -47.08 3 5 1 78 304.461 4 ↓
Hi High (pH 8-9.5) -0.71 -1.38 -14.18 2 5 0 76 303.453 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-3-(aminomethyl)-N-methyl-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) -0.71 -0.51 -43.08 3 5 1 78 304.461 4 ↓
Hi High (pH 8-9.5) -0.71 -1.38 -13.71 2 5 0 76 303.453 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(2-methylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-1-(2-methylthiazol-…

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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) 0.73 2.15 -48.19 2 4 1 64 275.419 3 ↓
Mid Mid (pH 6-8) 0.73 1.13 -12.48 1 4 0 59 274.411 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(2-methylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-1-(2-methylthiazol-…

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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) 0.73 2.2 -46.86 2 4 1 64 275.419 3 ↓
Mid Mid (pH 6-8) 0.73 1.23 -12.84 1 4 0 59 274.411 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(2-methylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-1-(2-methylthiazol-…

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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) 0.73 2.18 -46.8 2 4 1 64 275.419 3 ↓
Mid Mid (pH 6-8) 0.73 1.12 -15.34 1 4 0 59 274.411 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(2-methylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-1-(2-methylthiazol-…

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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) 0.73 2.15 -48.21 2 4 1 64 275.419 3 ↓
Mid Mid (pH 6-8) 0.73 1.14 -13.09 1 4 0 59 274.411 3 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1R)-1-(2,5-dimethylthia…

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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) 0.95 2.78 -49.08 2 4 1 64 289.446 3 ↓
Mid Mid (pH 6-8) 0.95 1.76 -13.1 1 4 0 59 288.438 3 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3R)-N-[(1S)-1-(2,5-dimethylthia…

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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) 0.95 2.78 -51.48 2 4 1 64 289.446 3 ↓
Mid Mid (pH 6-8) 0.95 1.89 -13.47 1 4 0 59 288.438 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1R)-1-(2,5-dimethylthia…

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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) 0.95 2.79 -51.57 2 4 1 64 289.446 3 ↓
Mid Mid (pH 6-8) 0.95 1.74 -16.05 1 4 0 59 288.438 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,1-dioxo-thian-3-amine (3S)-N-[(1S)-1-(2,5-dimethylthia…

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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) 0.95 2.78 -49.05 2 4 1 64 289.446 3 ↓
Mid Mid (pH 6-8) 0.95 1.73 -14 1 4 0 59 288.438 3 ↓

Analogs

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Popular Name: N-[4-[[[(3R)-1,1-dioxothian-3-yl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(3R)-1,1-dioxothian-3-yl…

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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) 0.42 3.52 -55.06 2 6 1 84 332.471 5 ↓
Mid Mid (pH 6-8) 0.42 2.32 -21.97 1 6 0 79 331.463 5 ↓

Analogs

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Popular Name: N-[4-[[[(3S)-1,1-dioxothian-3-yl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(3S)-1,1-dioxothian-3-yl…

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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) 0.42 3.52 -58.48 2 6 1 84 332.471 5 ↓
Mid Mid (pH 6-8) 0.42 2.32 -26.29 1 6 0 79 331.463 5 ↓

Analogs

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Popular Name: (3R)-N-[(2-ethylthiazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3R)-N-[(2-ethylthiazol-4-yl)met…

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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) 0.74 2.2 -52.47 2 4 1 64 275.419 4 ↓
Mid Mid (pH 6-8) 0.74 1 -12.77 1 4 0 59 274.411 4 ↓

Analogs

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Popular Name: (3S)-N-[(2-ethylthiazol-4-yl)methyl]-1,1-dioxo-thian-3-amine (3S)-N-[(2-ethylthiazol-4-yl)met…

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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) 0.74 2.2 -54.32 2 4 1 64 275.419 4 ↓
Mid Mid (pH 6-8) 0.74 1 -15.34 1 4 0 59 274.411 4 ↓

Parameters Provided:

ring.id = 287883
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 = 287883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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