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Analogs

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Popular Name: (3R)-N-methyl-N-[[2-(methylaminomethyl)thiazol-4-yl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-(methylamino…

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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) 0.85 5.97 -95.66 3 3 2 34 259.444 5 ↓
Hi High (pH 8-9.5) 0.85 2.2 -5.48 1 3 0 28 257.428 5 ↓
Mid Mid (pH 6-8) 0.85 3.65 -40.8 2 3 1 33 258.436 5 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[[2-(methylaminomethyl)thiazol-4-yl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-(methylamino…

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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) 0.85 5.95 -96.56 3 3 2 34 259.444 5 ↓
Hi High (pH 8-9.5) 0.85 2.18 -5.83 1 3 0 28 257.428 5 ↓
Mid Mid (pH 6-8) 0.85 3.63 -40.88 2 3 1 33 258.436 5 ↓

Analogs

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Popular Name: (3R)-N-[[2-(ethylaminomethyl)thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-(ethylaminomethyl)thi…

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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) 1.22 6.83 -95.25 3 3 2 34 273.471 6 ↓
Hi High (pH 8-9.5) 1.22 3.14 -5.31 1 3 0 28 271.455 6 ↓
Mid Mid (pH 6-8) 1.22 4.51 -39.78 2 3 1 33 272.463 6 ↓

Analogs

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Popular Name: (3S)-N-[[2-(ethylaminomethyl)thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-(ethylaminomethyl)thi…

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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) 1.22 6.49 -95.08 3 3 2 34 273.471 6 ↓
Hi High (pH 8-9.5) 1.22 2.87 -6.6 1 3 0 28 271.455 6 ↓
Mid Mid (pH 6-8) 1.22 4.24 -38.86 2 3 1 33 272.463 6 ↓

Analogs

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Popular Name: (3R)-N-methyl-N-[[2-(propylaminomethyl)thiazol-4-yl]methyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[[2-(propylamino…

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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) 1.72 7.59 -96.88 3 3 2 34 287.498 7 ↓
Hi High (pH 8-9.5) 1.72 3.9 -5.19 1 3 0 28 285.482 7 ↓
Mid Mid (pH 6-8) 1.72 5.26 -40.57 2 3 1 33 286.49 7 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[[2-(propylaminomethyl)thiazol-4-yl]methyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[[2-(propylamino…

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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) 1.72 7.24 -96.65 3 3 2 34 287.498 7 ↓
Hi High (pH 8-9.5) 1.72 3.62 -6.48 1 3 0 28 285.482 7 ↓
Mid Mid (pH 6-8) 1.72 4.99 -39.62 2 3 1 33 286.49 7 ↓

Analogs

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Popular Name: (3R)-N-[[2-[(isopropylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(isopropylamino)meth…

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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) 1.52 7.37 -94.31 3 3 2 34 287.498 6 ↓
Hi High (pH 8-9.5) 1.52 3.83 -5.14 1 3 0 28 285.482 6 ↓
Mid Mid (pH 6-8) 1.52 5.04 -38.22 2 3 1 33 286.49 6 ↓

Analogs

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Popular Name: (3S)-N-[[2-[(isopropylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(isopropylamino)meth…

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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) 1.52 7.02 -94.07 3 3 2 34 287.498 6 ↓
Hi High (pH 8-9.5) 1.52 3.55 -6.42 1 3 0 28 285.482 6 ↓
Mid Mid (pH 6-8) 1.52 4.76 -37.43 2 3 1 33 286.49 6 ↓

Analogs

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Popular Name: (3R)-N-[[2-[(tert-butylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(tert-butylamino)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) 2.03 7.79 -92.88 3 3 2 34 301.525 6 ↓
Hi High (pH 8-9.5) 2.03 4.21 -4.94 1 3 0 28 299.509 6 ↓
Mid Mid (pH 6-8) 2.03 5.47 -36.06 2 3 1 33 300.517 6 ↓

Analogs

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Popular Name: (3S)-N-[[2-[(tert-butylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(tert-butylamino)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) 2.03 7.77 -93.9 3 3 2 34 301.525 6 ↓
Hi High (pH 8-9.5) 2.03 4.19 -5.31 1 3 0 28 299.509 6 ↓
Mid Mid (pH 6-8) 2.03 5.43 -36.2 2 3 1 33 300.517 6 ↓

Analogs

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Popular Name: (3R)-N-[[2-[(isobutylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-[(isobutylamino)methy…

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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) 1.97 8.28 -97.42 3 3 2 34 301.525 7 ↓
Hi High (pH 8-9.5) 1.97 4.58 -5.04 1 3 0 28 299.509 7 ↓
Mid Mid (pH 6-8) 1.97 5.95 -40.44 2 3 1 33 300.517 7 ↓

Analogs

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Popular Name: (3S)-N-[[2-[(isobutylamino)methyl]thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-[(isobutylamino)methy…

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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) 1.97 7.94 -97.16 3 3 2 34 301.525 7 ↓
Hi High (pH 8-9.5) 1.97 4.31 -6.36 1 3 0 28 299.509 7 ↓
Mid Mid (pH 6-8) 1.97 5.67 -39.41 2 3 1 33 300.517 7 ↓

Analogs

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Popular Name: (3R)-N-[[2-(aminomethyl)thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[[2-(aminomethyl)thiazol-…

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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) 0.47 3.8 -99.76 4 3 2 45 245.417 4 ↓
Hi High (pH 8-9.5) 0.47 1.11 -7.52 2 3 0 42 243.401 4 ↓
Mid Mid (pH 6-8) 0.47 3.39 -38.93 3 3 1 43 244.409 4 ↓

Analogs

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Popular Name: (3S)-N-[[2-(aminomethyl)thiazol-4-yl]methyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[[2-(aminomethyl)thiazol-…

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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) 0.47 3.77 -100.68 4 3 2 45 245.417 4 ↓
Hi High (pH 8-9.5) 0.47 1.1 -7.27 2 3 0 42 243.401 4 ↓
Mid Mid (pH 6-8) 0.47 3.36 -38.89 3 3 1 43 244.409 4 ↓

Analogs

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Popular Name: 4-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]thiazol-2-amine 4-[[methyl-[(3R)-tetrahydrothiop…

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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 5.03 -36.25 3 3 1 43 230.382 3 ↓
Mid Mid (pH 6-8) 1.16 2.71 -6 2 3 0 42 229.374 3 ↓

Analogs

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Popular Name: 4-[[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]methyl]thiazol-2-amine 4-[[methyl-[(3S)-tetrahydrothiop…

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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 5 -37.26 3 3 1 43 230.382 3 ↓
Mid Mid (pH 6-8) 1.16 2.67 -6.13 2 3 0 42 229.374 3 ↓

Parameters Provided:

ring.id = 8789
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 = 8789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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