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ZINC Item

Suppliers, Protomers, & Similar Substances

22665873

Analogs

7890802

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(2-nitrophenoxy)acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	9.18	-29.88	0	8	0	94	344.323	6	↓ MOL2 SDF SMILES Flexibase

22666090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	8.5	-17.48	0	5	0	48	333.771	5	↓ MOL2 SDF SMILES Flexibase

22666309

Analogs

8152280

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-propanoylphenoxy)acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	9.27	-16.81	0	6	0	65	355.39	7	↓ MOL2 SDF SMILES Flexibase

22666358

Analogs

7272683

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.26	-18.82	0	6	0	57	329.352	6	↓ MOL2 SDF SMILES Flexibase

22666384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	8.51	-20.41	0	5	0	48	333.771	5	↓ MOL2 SDF SMILES Flexibase

22666413

Analogs

5868575
7272959

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(3-methylphenoxy)acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	8.65	-14.28	0	5	0	48	313.353	5	↓ MOL2 SDF SMILES Flexibase

22666436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	8.04	-22.58	0	5	0	48	317.316	5	↓ MOL2 SDF SMILES Flexibase

22666441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	8.65	-13.83	0	5	0	48	378.222	5	↓ MOL2 SDF SMILES Flexibase

22702626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-fluoro-phenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	8.66	-21.19	0	5	0	48	396.212	5	↓ MOL2 SDF SMILES Flexibase

22702787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	8.04	-18.03	0	5	0	48	317.316	5	↓ MOL2 SDF SMILES Flexibase

22702920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-fluoro-phenoxy)-N-methyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	8.57	-19.98	0	5	0	48	351.761	5	↓ MOL2 SDF SMILES Flexibase

13013998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]phenyl]propanoic 3-[2-[2-(1,3-benzodioxol-5-ylmet…

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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)	2.28	7.11	-65.58	1	7	-1	97	356.354	8	↓ MOL2 SDF SMILES Flexibase

13014519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]-3,5,6-trichloro-benzoic 2-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	3.78	7.13	-55.1	1	7	-1	97	431.635	6	↓ MOL2 SDF SMILES Flexibase

13410234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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)	2.70	6.55	-74.06	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13410239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 2-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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)	2.70	6.59	-73.93	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13411023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 2-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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)	2.89	6.82	-76.02	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13411026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 2-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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)	2.89	6.82	-75.9	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13412761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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)	2.66	6.08	-57.2	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13412764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 4-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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)	2.66	6.11	-57.84	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13413211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 4-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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)	2.86	6.34	-59.04	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13413214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 4-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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)	2.86	6.33	-58.96	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13418930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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	6.06	-64.49	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13418931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzoic 3-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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	6.09	-64.42	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13419121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 3-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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	6.32	-66.76	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13419122

Analogs

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Popular Name: 3-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzoic 3-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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	6.31	-66.7	1	7	-1	97	342.327	6	↓ MOL2 SDF SMILES Flexibase

13419579

Analogs

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Popular Name: 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	1.89	5.24	-59.02	1	8	-1	106	358.326	7	↓ MOL2 SDF SMILES Flexibase

13419908

Analogs

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Popular Name: 4-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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)	2.25	5.84	-58.78	1	8	-1	106	372.353	7	↓ MOL2 SDF SMILES Flexibase

13419909

Analogs

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Popular Name: 4-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]-3-methoxy-benzoic 4-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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)	2.25	5.82	-58.26	1	8	-1	106	372.353	7	↓ MOL2 SDF SMILES Flexibase

13420142

Analogs

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Popular Name: 4-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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)	2.45	6.08	-60.1	1	8	-1	106	372.353	7	↓ MOL2 SDF SMILES Flexibase

13420143

Analogs

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Popular Name: 4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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)	2.45	6.08	-60.23	1	8	-1	106	372.353	7	↓ MOL2 SDF SMILES Flexibase

13420750

Analogs

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Popular Name: 2-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-(1,3-benzodioxol-5-ylmet…

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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)	1.81	6.29	-55.87	1	7	-1	97	342.327	7	↓ MOL2 SDF SMILES Flexibase

13421045

Analogs

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Popular Name: 2-[4-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]phenyl]acetic 2-[4-[(1R)-2-(1,3-benzodioxol-5-…

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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)	2.18	6.87	-55.55	1	7	-1	97	356.354	7	↓ MOL2 SDF SMILES Flexibase

13421046

Analogs

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Popular Name: 2-[4-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]phenyl]acetic 2-[4-[(1S)-2-(1,3-benzodioxol-5-…

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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)	2.18	6.91	-55.7	1	7	-1	97	356.354	7	↓ MOL2 SDF SMILES Flexibase

13421260

Analogs

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Popular Name: 2-[4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(1R)-1-(1,3-benzodioxo…

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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)	2.37	7.13	-57.02	1	7	-1	97	356.354	7	↓ MOL2 SDF SMILES Flexibase

13421261

Analogs

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Popular Name: 2-[4-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(1S)-1-(1,3-benzodioxo…

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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)	2.37	7.12	-57.2	1	7	-1	97	356.354	7	↓ MOL2 SDF SMILES Flexibase

13421821

Analogs

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Popular Name: 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	2.22	5.61	-130.66	1	9	-2	137	371.301	7	↓ MOL2 SDF SMILES Flexibase

13422174

Analogs

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Popular Name: 4-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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)	2.58	6.19	-131.36	1	9	-2	137	385.328	7	↓ MOL2 SDF SMILES Flexibase

13422175

Analogs

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Popular Name: 4-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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)	2.58	6.22	-130.94	1	9	-2	137	385.328	7	↓ MOL2 SDF SMILES Flexibase

13422409

Analogs

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Popular Name: 4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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)	2.78	6.46	-132.83	1	9	-2	137	385.328	7	↓ MOL2 SDF SMILES Flexibase

13422410

Analogs

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Popular Name: 4-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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)	2.78	6.45	-132.51	1	9	-2	137	385.328	7	↓ MOL2 SDF SMILES Flexibase

13423003

Analogs

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Popular Name: 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[2-(1,3-benzodioxol-5-ylmethyl…

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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)	3.51	6.68	-48.95	1	7	-1	97	397.19	6	↓ MOL2 SDF SMILES Flexibase

13423290

Analogs

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Popular Name: 4-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[(1R)-2-(1,3-benzodioxol-5-ylm…

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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)	3.88	7.16	-49.54	1	7	-1	97	411.217	6	↓ MOL2 SDF SMILES Flexibase

13423291

Analogs

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Popular Name: 4-[(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[(1S)-2-(1,3-benzodioxol-5-ylm…

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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)	3.88	7.21	-48.83	1	7	-1	97	411.217	6	↓ MOL2 SDF SMILES Flexibase

13423492

Analogs

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Popular Name: 4-[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[2-[[(1R)-1-(1,3-benzodioxol-5…

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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)	4.07	7.53	-49.73	1	7	-1	97	411.217	6	↓ MOL2 SDF SMILES Flexibase

13423493

Analogs

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Popular Name: 4-[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxo-ethoxy]-3,5-dichloro-benzoic 4-[2-[[(1S)-1-(1,3-benzodioxol-5…

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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)	4.07	7.52	-49.54	1	7	-1	97	411.217	6	↓ MOL2 SDF SMILES Flexibase

57941220

Analogs

6401812
4487287

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyano-2-ethoxy-phenoxy)-N-ethyl-acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	9.96	-22.3	0	7	0	81	382.416	8	↓ MOL2 SDF SMILES Flexibase

57948016

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-methylsulfonylphenoxy)acetamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	6.43	-25.13	0	7	0	82	391.445	7	↓ MOL2 SDF SMILES Flexibase

351890

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)propanamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	-0.04	-17.01	1	5	0	56	317.316	5	↓ MOL2 SDF SMILES Flexibase

351894

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)propanamide N-(1,3-benzodioxol-5-ylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	-0.11	-17.02	1	5	0	56	317.316	5	↓ MOL2 SDF SMILES Flexibase

14016204

Analogs

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Popular Name: 2-(4-allyl-2-methoxy-phenoxy)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-acetamide 2-(4-allyl-2-methoxy-phenoxy)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	9.72	-17.44	0	6	0	57	369.417	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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