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ZINC Item

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62915306

Analogs

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Popular Name: 2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3S)-3-methylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	5.13	-43.83	2	2	1	29	219.333	1	↓ MOL2 SDF SMILES Flexibase

62915307

Analogs

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Popular Name: 2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3R)-3-methylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	5.27	-41	2	2	1	29	219.333	1	↓ MOL2 SDF SMILES Flexibase

62915308

Analogs

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Popular Name: 2-[(3S)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3S)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	5.62	-44.97	2	2	1	29	233.36	2	↓ MOL2 SDF SMILES Flexibase

62915309

Analogs

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Popular Name: 2-[(3R)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3R)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	5.6	-40.4	2	2	1	29	233.36	2	↓ MOL2 SDF SMILES Flexibase

62915310

Analogs

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Popular Name: 2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3S)-3-propylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	6.39	-45.44	2	2	1	29	247.387	3	↓ MOL2 SDF SMILES Flexibase

62915311

Analogs

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Popular Name: 2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 2-[(3R)-3-propylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	6.33	-41.19	2	2	1	29	247.387	3	↓ MOL2 SDF SMILES Flexibase

62915314

Analogs

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Popular Name: 5-chloro-2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	5.62	-44.55	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

62915315

Analogs

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Popular Name: 5-chloro-2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	5.76	-41.26	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

62915316

Analogs

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Popular Name: 5-chloro-2-[(3S)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-ethylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	6.11	-45.69	2	2	1	29	267.805	2	↓ MOL2 SDF SMILES Flexibase

62915317

Analogs

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Popular Name: 5-chloro-2-[(3R)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-ethylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	6.08	-40.6	2	2	1	29	267.805	2	↓ MOL2 SDF SMILES Flexibase

62915318

Analogs

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Popular Name: 5-chloro-2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3S)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	6.88	-46.27	2	2	1	29	281.832	3	↓ MOL2 SDF SMILES Flexibase

62915319

Analogs

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Popular Name: 5-chloro-2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-chloro-2-[(3R)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	6.82	-41.4	2	2	1	29	281.832	3	↓ MOL2 SDF SMILES Flexibase

62915320

Analogs

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Popular Name: 2-[(3S)-3-methylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3S)-3-methylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.09	-48.14	2	2	1	29	287.33	2	↓ MOL2 SDF SMILES Flexibase

62915321

Analogs

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Popular Name: 2-[(3R)-3-methylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3R)-3-methylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	6.16	-47.85	2	2	1	29	287.33	2	↓ MOL2 SDF SMILES Flexibase

62915322

Analogs

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Popular Name: 2-[(3S)-3-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3S)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	7.1	-48.78	2	2	1	29	301.357	3	↓ MOL2 SDF SMILES Flexibase

62915323

Analogs

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Popular Name: 2-[(3R)-3-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3R)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	7.15	-48.45	2	2	1	29	301.357	3	↓ MOL2 SDF SMILES Flexibase

62915326

Analogs

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Popular Name: 2-[(3S)-3-propylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3S)-3-propylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	7.86	-49.22	2	2	1	29	315.384	4	↓ MOL2 SDF SMILES Flexibase

62915327

Analogs

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Popular Name: 2-[(3R)-3-propylpyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole 2-[(3R)-3-propylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	7.91	-48.8	2	2	1	29	315.384	4	↓ MOL2 SDF SMILES Flexibase

62915330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-methyl-2-[(3R)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	5.84	-45.67	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

62915331

Analogs

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Popular Name: 5-methyl-2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-methyl-2-[(3S)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	5.77	-46.13	2	2	1	29	233.36	1	↓ MOL2 SDF SMILES Flexibase

62915334

Analogs

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Popular Name: 2-[(3S)-3-ethylpyrrolidin-3-yl]-5-methyl-1,3-benzothiazole 2-[(3S)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	6.77	-46.53	2	2	1	29	247.387	2	↓ MOL2 SDF SMILES Flexibase

62915335

Analogs

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Popular Name: 2-[(3R)-3-ethylpyrrolidin-3-yl]-5-methyl-1,3-benzothiazole 2-[(3R)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	6.83	-45.98	2	2	1	29	247.387	2	↓ MOL2 SDF SMILES Flexibase

62915338

Analogs

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Popular Name: 5-methyl-2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-methyl-2-[(3S)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	7.53	-46.75	2	2	1	29	261.414	3	↓ MOL2 SDF SMILES Flexibase

62915339

Analogs

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Popular Name: 5-methyl-2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-methyl-2-[(3R)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	7.58	-46.24	2	2	1	29	261.414	3	↓ MOL2 SDF SMILES Flexibase

62915340

Analogs

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Popular Name: 5-fluoro-2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-fluoro-2-[(3S)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	5.19	-45.19	2	2	1	29	237.323	1	↓ MOL2 SDF SMILES Flexibase

62915341

Analogs

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Popular Name: 5-fluoro-2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-fluoro-2-[(3R)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	5.33	-41.79	2	2	1	29	237.323	1	↓ MOL2 SDF SMILES Flexibase

62915344

Analogs

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Popular Name: 2-[(3S)-3-ethylpyrrolidin-3-yl]-5-fluoro-1,3-benzothiazole 2-[(3S)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	5.68	-46.38	2	2	1	29	251.35	2	↓ MOL2 SDF SMILES Flexibase

62915345

Analogs

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Popular Name: 2-[(3R)-3-ethylpyrrolidin-3-yl]-5-fluoro-1,3-benzothiazole 2-[(3R)-3-ethylpyrrolidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	5.65	-41.07	2	2	1	29	251.35	2	↓ MOL2 SDF SMILES Flexibase

62915346

Analogs

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Popular Name: 5-fluoro-2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-fluoro-2-[(3S)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	6.45	-46.89	2	2	1	29	265.377	3	↓ MOL2 SDF SMILES Flexibase

62915347

Analogs

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Popular Name: 5-fluoro-2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-fluoro-2-[(3R)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	6.39	-41.87	2	2	1	29	265.377	3	↓ MOL2 SDF SMILES Flexibase

62915350

Analogs

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Popular Name: 5-bromo-2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	5.73	-44.48	2	2	1	29	298.229	1	↓ MOL2 SDF SMILES Flexibase

62915351

Analogs

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Popular Name: 5-bromo-2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	5.86	-41.24	2	2	1	29	298.229	1	↓ MOL2 SDF SMILES Flexibase

62915354

Analogs

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Popular Name: 5-bromo-2-[(3S)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	6.22	-45.69	2	2	1	29	312.256	2	↓ MOL2 SDF SMILES Flexibase

62915355

Analogs

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Popular Name: 5-bromo-2-[(3R)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	6.19	-40.56	2	2	1	29	312.256	2	↓ MOL2 SDF SMILES Flexibase

62915358

Analogs

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Popular Name: 5-bromo-2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-2-[(3S)-3-propylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	6.99	-46.18	2	2	1	29	326.283	3	↓ MOL2 SDF SMILES Flexibase

62915359

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Popular Name: 5-bromo-2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 5-bromo-2-[(3R)-3-propylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	6.93	-41.38	2	2	1	29	326.283	3	↓ MOL2 SDF SMILES Flexibase

62915362

Analogs

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Popular Name: 7-chloro-2-[(3S)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	5.63	-44.33	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

62915363

Analogs

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Popular Name: 7-chloro-2-[(3R)-3-methylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-methylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	5.77	-42.39	2	2	1	29	253.778	1	↓ MOL2 SDF SMILES Flexibase

62915366

Analogs

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Popular Name: 7-chloro-2-[(3S)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-ethylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	6.12	-45.53	2	2	1	29	267.805	2	↓ MOL2 SDF SMILES Flexibase

62915367

Analogs

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Popular Name: 7-chloro-2-[(3R)-3-ethylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-ethylpyrrolid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	6.09	-41.91	2	2	1	29	267.805	2	↓ MOL2 SDF SMILES Flexibase

62915370

Analogs

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Popular Name: 7-chloro-2-[(3S)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3S)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	6.89	-46.01	2	2	1	29	281.832	3	↓ MOL2 SDF SMILES Flexibase

62915371

Analogs

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Popular Name: 7-chloro-2-[(3R)-3-propylpyrrolidin-3-yl]-1,3-benzothiazole 7-chloro-2-[(3R)-3-propylpyrroli…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	6.83	-42.79	2	2	1	29	281.832	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 307851
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 = 307851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=307851&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "307851"        

    });
</script>

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