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ZINC Item

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52573607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(4-bromo-3,5-dimethyl-pyra…

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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)	3.21	7.97	-43.13	2	4	1	48	349.252	4	↓ MOL2 SDF SMILES Flexibase

52573610

Analogs

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Popular Name: [3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-bromo-3,5-dimethyl-pyrazo…

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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)	2.84	6.1	-49.08	3	4	1	59	335.225	3	↓ MOL2 SDF SMILES Flexibase

52573871

Analogs

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Popular Name: 1-[3-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(4-chloro-3,5-dimethyl-pyr…

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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	7.88	-43.33	2	4	1	48	304.801	4	↓ MOL2 SDF SMILES Flexibase

52573874

Analogs

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Popular Name: [3-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-chloro-3,5-dimethyl-pyraz…

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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)	2.71	6.01	-49.22	3	4	1	59	290.774	3	↓ MOL2 SDF SMILES Flexibase

52574812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methanamine N-methyl-1-[3-(pyrazol-1-ylmethy…

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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)	2.03	6.56	-42.42	2	4	1	48	242.302	4	↓ MOL2 SDF SMILES Flexibase

52574813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methyl]ethanamine N-[[3-(pyrazol-1-ylmethyl)benzof…

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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)	2.41	7.41	-40.89	2	4	1	48	256.329	5	↓ MOL2 SDF SMILES Flexibase

52574814

Analogs

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Popular Name: N-[[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-1-amine N-[[3-(pyrazol-1-ylmethyl)benzof…

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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)	2.91	8.16	-41.72	2	4	1	48	270.356	6	↓ MOL2 SDF SMILES Flexibase

52574815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-2-amine N-[[3-(pyrazol-1-ylmethyl)benzof…

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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)	2.71	7.94	-39.28	2	4	1	48	270.356	5	↓ MOL2 SDF SMILES Flexibase

52574817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[3-(pyrazol-1-ylmeth…

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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)	3.22	8.37	-37.23	2	4	1	48	284.383	5	↓ MOL2 SDF SMILES Flexibase

52574818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[3-(pyrazol-1-ylmeth…

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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)	3.15	8.86	-41.22	2	4	1	48	284.383	6	↓ MOL2 SDF SMILES Flexibase

52574821

Analogs

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Popular Name: [3-(pyrazol-1-ylmethyl)benzofuran-2-yl]methanamine [3-(pyrazol-1-ylmethyl)benzofura…

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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)	1.66	4.65	-52.75	3	4	1	59	228.275	3	↓ MOL2 SDF SMILES Flexibase

52575814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(3,5-dimethylpyrazol-1-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)	2.48	7.39	-41.44	2	4	1	48	270.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	7.46	-98.63	3	4	2	49	271.364	4	↓ MOL2 SDF SMILES Flexibase

52575815

Analogs

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Popular Name: N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(3,5-dimethylpyrazol-1-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)	2.85	8.57	-33.58	2	4	1	48	284.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.4	-98.32	3	4	2	49	285.391	5	↓ MOL2 SDF SMILES Flexibase

52575818

Analogs

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Popular Name: [3-[(3,5-dimethylpyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(3,5-dimethylpyrazol-1-yl)me…

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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)	2.10	5.52	-47.26	3	4	1	59	256.329	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	5.59	-104.9	4	4	2	60	257.337	3	↓ MOL2 SDF SMILES Flexibase

52576865

Analogs

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Popular Name: N-methyl-1-[3-[(4-methylpyrazol-1-yl)methyl]benzofuran-2-yl]methanamine N-methyl-1-[3-[(4-methylpyrazol-…

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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)	2.41	7.22	-42.23	2	4	1	48	256.329	4	↓ MOL2 SDF SMILES Flexibase

52576866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-methylpyrazol-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(4-methylpyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	8.09	-40.71	2	4	1	48	270.356	5	↓ MOL2 SDF SMILES Flexibase

52576867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-methylpyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-1-amine N-[[3-[(4-methylpyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	8.84	-41.42	2	4	1	48	284.383	6	↓ MOL2 SDF SMILES Flexibase

52576868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-methylpyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-2-amine N-[[3-[(4-methylpyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	8.61	-39.03	2	4	1	48	284.383	5	↓ MOL2 SDF SMILES Flexibase

52576872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-methylpyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-methylpyrazol-1-yl)methyl…

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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)	2.04	5.35	-48.09	3	4	1	59	242.302	3	↓ MOL2 SDF SMILES Flexibase

52577158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(4-chloropyrazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(4-chloropyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.06	-44.31	2	4	1	48	276.747	4	↓ MOL2 SDF SMILES Flexibase

52577159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-chloropyrazol-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(4-chloropyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.92	-42.82	2	4	1	48	290.774	5	↓ MOL2 SDF SMILES Flexibase

52577160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-chloropyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-1-amine N-[[3-[(4-chloropyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	8.68	-43.7	2	4	1	48	304.801	6	↓ MOL2 SDF SMILES Flexibase

52577161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-chloropyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-2-amine N-[[3-[(4-chloropyrazol-1-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	8.46	-41.21	2	4	1	48	304.801	5	↓ MOL2 SDF SMILES Flexibase

52577165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-chloropyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-chloropyrazol-1-yl)methyl…

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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)	2.26	5.16	-53.07	3	4	1	59	262.72	3	↓ MOL2 SDF SMILES Flexibase

52577449

Analogs

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Popular Name: 1-[3-[(4-bromopyrazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(4-bromopyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	7.17	-44.2	2	4	1	48	321.198	4	↓ MOL2 SDF SMILES Flexibase

52577450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-bromopyrazol-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(4-bromopyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	8.03	-42.78	2	4	1	48	335.225	5	↓ MOL2 SDF SMILES Flexibase

52577451

Analogs

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Popular Name: N-[[3-[(4-bromopyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-1-amine N-[[3-[(4-bromopyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	8.78	-43.6	2	4	1	48	349.252	6	↓ MOL2 SDF SMILES Flexibase

52577452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-bromopyrazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-2-amine N-[[3-[(4-bromopyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	8.56	-41.11	2	4	1	48	349.252	5	↓ MOL2 SDF SMILES Flexibase

52577456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-bromopyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-bromopyrazol-1-yl)methyl]…

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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)	2.40	5.26	-52.98	3	4	1	59	307.171	3	↓ MOL2 SDF SMILES Flexibase

52577738

Analogs

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Popular Name: N-methyl-1-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzofuran-2-yl]methanamine N-methyl-1-[3-[(3,4,5-trimethylp…

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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)	2.85	8.19	-40.29	2	4	1	48	284.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.06	-98.57	3	4	2	49	285.391	4	↓ MOL2 SDF SMILES Flexibase

52577741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(3,4,5-trimethylpyrazol-1-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)	2.48	6.32	-46.02	3	4	1	59	270.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	6.19	-104.94	4	4	2	60	271.364	3	↓ MOL2 SDF SMILES Flexibase

70327551

Analogs

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Popular Name: 3-[(3-carbamoylpyrazol-1-yl)methyl]benzofuran-2-carboxylic 3-[(3-carbamoylpyrazol-1-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	4.15	-50.52	2	7	-1	114	284.251	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 259808
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 = 259808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=259808&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": "259808"        

    });
</script>

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