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ZINC Item

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20003295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1R)-1-(2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R)-1-(2-thieny…

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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)	4.17	6	-5.88	1	3	0	30	283.299	3	↓ MOL2 SDF SMILES Flexibase

20003298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1S)-1-(2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S)-1-(2-thieny…

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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)	4.17	6.01	-5.84	1	3	0	30	283.299	3	↓ MOL2 SDF SMILES Flexibase

36969639

Analogs

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Popular Name: 6-chloro-N-[(1S)-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-1-(2-thienyl)pr…

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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)	4.65	6.5	-4.82	1	3	0	30	295.791	4	↓ MOL2 SDF SMILES Flexibase

36969641

Analogs

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Popular Name: 6-chloro-N-[(1R)-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-1-(2-thienyl)pr…

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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)	4.65	7.01	-4.8	1	3	0	30	295.791	4	↓ MOL2 SDF SMILES Flexibase

36969659

Analogs

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Popular Name: 6-chloro-N-[(5-methyl-2-thienyl)methyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(5-methyl-2-thienyl)…

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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	6.28	-5.15	1	3	0	30	281.764	3	↓ MOL2 SDF SMILES Flexibase

36969667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(5-chloro-2-thienyl)methyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(5-chloro-2-thienyl)…

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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)	4.39	6.08	-5.04	1	3	0	30	302.182	3	↓ MOL2 SDF SMILES Flexibase

36969830

Analogs

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Popular Name: 6-chloro-N-(2-thienylmethyl)-1,3-benzodioxol-5-amine 6-chloro-N-(2-thienylmethyl)-1,3…

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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	5.46	-5	1	3	0	30	267.737	3	↓ MOL2 SDF SMILES Flexibase

36969844

Analogs

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Popular Name: 6-chloro-N-[(3-methyl-2-thienyl)methyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(3-methyl-2-thienyl)…

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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)	3.97	6.02	-4.87	1	3	0	30	281.764	3	↓ MOL2 SDF SMILES Flexibase

36969946

Analogs

38002617
38002618

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Popular Name: N-[(5-bromo-2-thienyl)methyl]-6-chloro-1,3-benzodioxol-5-amine N-[(5-bromo-2-thienyl)methyl]-6-…

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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)	4.52	6.18	-5.08	1	3	0	30	346.633	3	↓ MOL2 SDF SMILES Flexibase

36969951

Analogs

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Popular Name: 6-chloro-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-1-(5-chloro-2-t…

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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)	4.95	6.78	-5.1	1	3	0	30	316.209	3	↓ MOL2 SDF SMILES Flexibase

36969953

Analogs

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Popular Name: 6-chloro-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-1-(5-chloro-2-t…

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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)	4.95	6.78	-5.11	1	3	0	30	316.209	3	↓ MOL2 SDF SMILES Flexibase

36970007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-1-(5-methyl-2-t…

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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	6.98	-5.13	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

36970009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-1-(5-methyl-2-t…

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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	6.98	-5.16	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

36970048

Analogs

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Popular Name: 6-chloro-N-[(1S)-1-(2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-1-(2-thienyl)et…

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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	6.16	-5.02	1	3	0	30	281.764	3	↓ MOL2 SDF SMILES Flexibase

36970050

Analogs

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Popular Name: 6-chloro-N-[(1R)-1-(2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-1-(2-thienyl)et…

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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	6.15	-5	1	3	0	30	281.764	3	↓ MOL2 SDF SMILES Flexibase

36970245

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-6-chloro-1,3-benzodioxol-5-amine N-[(4-bromo-2-thienyl)methyl]-6-…

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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)	4.33	6.07	-5.06	1	3	0	30	346.633	3	↓ MOL2 SDF SMILES Flexibase

36971236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-nitro-N-[(1S)-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-nitro-N-[(1S)-1-(2-thienyl)pro…

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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)	3.93	6.9	-7.95	1	6	0	76	306.343	5	↓ MOL2 SDF SMILES Flexibase

36971238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-nitro-N-[(1R)-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-nitro-N-[(1R)-1-(2-thienyl)pro…

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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)	3.93	7.37	-7.2	1	6	0	76	306.343	5	↓ MOL2 SDF SMILES Flexibase

36971245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methyl-2-thienyl)methyl]-6-nitro-1,3-benzodioxol-5-amine N-[(5-methyl-2-thienyl)methyl]-6…

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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)	3.09	6.64	-7.96	1	6	0	76	292.316	4	↓ MOL2 SDF SMILES Flexibase

36971308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1R)-1-(5-methyl-2-thienyl)et…

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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	7.31	-8.26	1	6	0	76	306.343	4	↓ MOL2 SDF SMILES Flexibase

36971310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1S)-1-(5-methyl-2-thienyl)et…

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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	7.38	-8.25	1	6	0	76	306.343	4	↓ MOL2 SDF SMILES Flexibase

36971335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-6-nitro-1,3-benzodioxol-5-amine N-[(4-bromo-2-thienyl)methyl]-6-…

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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)	3.61	6.43	-8.01	1	6	0	76	357.185	4	↓ MOL2 SDF SMILES Flexibase

70089658

Analogs

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Popular Name: 2,2-difluoro-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R)-1-(3-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)	4.55	6.56	-5.89	1	3	0	30	297.326	3	↓ MOL2 SDF SMILES Flexibase

70089659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S)-1-(3-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)	4.55	6.56	-5.87	1	3	0	30	297.326	3	↓ MOL2 SDF SMILES Flexibase

70089800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1R)-1-(3-methyl-2-thienyl)et…

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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	6.12	-6.2	1	3	0	30	261.346	3	↓ MOL2 SDF SMILES Flexibase

70089801

Analogs

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Popular Name: N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1S)-1-(3-methyl-2-thienyl)et…

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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	6.12	-6.23	1	3	0	30	261.346	3	↓ MOL2 SDF SMILES Flexibase

70090382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-dimethyl-N-[(1R)-1-(3-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)	4.73	7.75	-6.43	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

70090383

Analogs

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Popular Name: 2,2-dimethyl-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 2,2-dimethyl-N-[(1S)-1-(3-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)	4.73	7.74	-6.46	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

70090623

Analogs

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Popular Name: 6-chloro-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-1-(3-methyl-2-t…

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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)	4.53	6.72	-5.08	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

70090624

Analogs

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Popular Name: 6-chloro-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-1-(3-methyl-2-t…

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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)	4.53	6.7	-5.06	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

70090629

Analogs

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Popular Name: N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1R)-1-(3-methyl-2-thienyl)et…

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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	7.04	-8.17	1	6	0	76	306.343	4	↓ MOL2 SDF SMILES Flexibase

70090630

Analogs

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Popular Name: N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1S)-1-(3-methyl-2-thienyl)et…

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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	-8.15	1	6	0	76	306.343	4	↓ MOL2 SDF SMILES Flexibase

41202604

Analogs

41202607
19966372
19966373

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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)	4.34	7.18	-6.1	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

41202607

Analogs

41202604
19966372
19966373

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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)	4.34	7.2	-6.07	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

41203529

Analogs

41203532
36933851
36933852

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Popular Name: N-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine N-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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)	5.15	8.81	-6.29	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

41203532

Analogs

41203529
36933851
36933852

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine N-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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)	5.15	8.82	-6.26	1	3	0	30	303.427	4	↓ MOL2 SDF SMILES Flexibase

37200257

Analogs

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Popular Name: 2,2-difluoro-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S)-2-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.92	7.23	-5.46	1	3	0	30	311.353	4	↓ MOL2 SDF SMILES Flexibase

37200258

Analogs

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Popular Name: 2,2-difluoro-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R)-2-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.92	7.42	-5.36	1	3	0	30	311.353	4	↓ MOL2 SDF SMILES Flexibase

37200282

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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)	4.91	6.54	-5.37	1	3	0	30	362.195	3	↓ MOL2 SDF SMILES Flexibase

37200283

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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)	4.91	6.54	-5.42	1	3	0	30	362.195	3	↓ MOL2 SDF SMILES Flexibase

37216589

Analogs

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Popular Name: N-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine N-[(1S)-2-methyl-1-(2-thienyl)pr…

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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)	4.29	7.04	-6.13	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

37216590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine N-[(1R)-2-methyl-1-(2-thienyl)pr…

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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)	4.29	6.82	-5.77	1	3	0	30	275.373	4	↓ MOL2 SDF SMILES Flexibase

37216663

Analogs

38001827
38001828

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Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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	6.11	-5.96	1	3	0	30	326.215	3	↓ MOL2 SDF SMILES Flexibase

37216664

Analogs

38001827
38001828

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Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-1,3-benzodioxol-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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	6.11	-5.89	1	3	0	30	326.215	3	↓ MOL2 SDF SMILES Flexibase

37281493

Analogs

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Popular Name: 6-chloro-N-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S)-2-methyl-1-(2-t…

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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)	4.89	7.6	-4.94	1	3	0	30	309.818	4	↓ MOL2 SDF SMILES Flexibase

37281494

Analogs

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Popular Name: 6-chloro-N-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R)-2-methyl-1-(2-t…

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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)	4.89	7.54	-4.63	1	3	0	30	309.818	4	↓ MOL2 SDF SMILES Flexibase

37281570

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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)	4.89	6.69	-4.91	1	3	0	30	360.66	3	↓ MOL2 SDF SMILES Flexibase

37281571

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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)	4.89	6.69	-4.79	1	3	0	30	360.66	3	↓ MOL2 SDF SMILES Flexibase

37281779

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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)	4.17	7.07	-6.81	1	6	0	76	371.212	4	↓ MOL2 SDF SMILES Flexibase

37281781

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-6-nitro-1,3-benzodioxol-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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)	4.17	7.02	-6.96	1	6	0	76	371.212	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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