ZINC 12

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	4.13	-43.62	3	4	1	55	250.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.78	-32.63	2	4	0	58	249.31	5	↓ MOL2 SDF SMILES Flexibase

70101041

Analogs

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Popular Name: 6-[[[(1R)-2-cyclopropyl-1-methyl-ethyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1R)-2-cyclopropyl-1-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)	2.77	4.19	-44.8	3	4	1	55	250.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.84	-32.21	2	4	0	58	249.31	5	↓ MOL2 SDF SMILES Flexibase

70101146

Analogs

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Popular Name: (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(1S)-1-(1,3-benzodioxol-…

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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)	3.42	7.36	-41.4	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70101147

Analogs

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Popular Name: (2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(1S)-1-(1,3-benzodioxol-…

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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)	3.42	7.32	-40.88	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70101148

Analogs

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Popular Name: (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(1R)-1-(1,3-benzodioxol-…

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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)	3.42	7.32	-41.07	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70101149

Analogs

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Popular Name: (2R)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(1R)-1-(1,3-benzodioxol-…

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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)	3.42	7.4	-42.53	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70101442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-propan-2-amine (2S)-N-(1,3-benzodioxol-5-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)	2.86	6.76	-43.69	2	3	1	35	234.319	5	↓ MOL2 SDF SMILES Flexibase

70101443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-propan-2-amine (2R)-N-(1,3-benzodioxol-5-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)	2.86	6.81	-44.38	2	3	1	35	234.319	5	↓ MOL2 SDF SMILES Flexibase

70101528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(7-chloro-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)	3.46	7.32	-46.83	2	3	1	35	268.764	5	↓ MOL2 SDF SMILES Flexibase

70101529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(7-chloro-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)	3.46	7.27	-46	2	3	1	35	268.764	5	↓ MOL2 SDF SMILES Flexibase

70105276

Analogs

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Popular Name: (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(7-bromo-1,3-benzodioxol…

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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	8.04	-47.21	2	3	1	35	327.242	6	↓ MOL2 SDF SMILES Flexibase

70105277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(7-bromo-1,3-benzodioxol…

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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	8.03	-47.22	2	3	1	35	327.242	6	↓ MOL2 SDF SMILES Flexibase

70105424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(6-bromo-1,3-benzodioxol…

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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	7.96	-37.92	2	3	1	35	327.242	6	↓ MOL2 SDF SMILES Flexibase

70105425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(6-bromo-1,3-benzodioxol…

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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	8.01	-38.69	2	3	1	35	327.242	6	↓ MOL2 SDF SMILES Flexibase

70105714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[[(1S)-1-(cyclopropylmethyl)propyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1S)-1-(cyclopropylmethyl)p…

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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	4.75	-44.14	3	4	1	55	264.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.4	-32.39	2	4	0	58	263.337	6	↓ MOL2 SDF SMILES Flexibase

70105715

Analogs

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Popular Name: 6-[[[(1R)-1-(cyclopropylmethyl)propyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1R)-1-(cyclopropylmethyl)p…

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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	4.78	-45.2	3	4	1	55	264.345	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.43	-31.71	2	4	0	58	263.337	6	↓ MOL2 SDF SMILES Flexibase

70105816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(1S)-1-(1,3-benzodioxol-…

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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)	3.95	7.98	-41.74	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70105817

Analogs

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Popular Name: (2R)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(1S)-1-(1,3-benzodioxol-…

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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)	3.95	7.82	-41.27	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70105818

Analogs

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Popular Name: (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(1R)-1-(1,3-benzodioxol-…

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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)	3.95	7.8	-40.14	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70105819

Analogs

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Popular Name: (2R)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(1R)-1-(1,3-benzodioxol-…

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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)	3.95	8.02	-42.83	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70106132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-butan-2-amine (2S)-N-(1,3-benzodioxol-5-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)	3.39	7.35	-44.21	2	3	1	35	248.346	6	↓ MOL2 SDF SMILES Flexibase

70106133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-butan-2-amine (2R)-N-(1,3-benzodioxol-5-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)	3.39	7.42	-45.07	2	3	1	35	248.346	6	↓ MOL2 SDF SMILES Flexibase

70106226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(7-chloro-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)	4.00	7.94	-47.47	2	3	1	35	282.791	6	↓ MOL2 SDF SMILES Flexibase

70106227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(7-chloro-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)	4.00	7.93	-47.56	2	3	1	35	282.791	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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ZINC 12

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