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ZINC Item

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52945006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-N-methyl-ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-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)	4.03	7.8	-52.49	2	3	1	35	290.77	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	6.86	-6.44	1	3	0	30	289.762	4	↓ MOL2 SDF SMILES Flexibase

52945007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-N-methyl-ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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)	4.03	7.95	-49.3	2	3	1	35	290.77	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	6.86	-6.59	1	3	0	30	289.762	4	↓ MOL2 SDF SMILES Flexibase

52945092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-N-ethyl-ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-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)	4.40	8.63	-50.81	2	3	1	35	304.797	5	↓ MOL2 SDF SMILES Flexibase

52945093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-N-ethyl-ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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)	4.40	8.8	-47.29	2	3	1	35	304.797	5	↓ MOL2 SDF SMILES Flexibase

11797899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-methyl-2-(m-tolyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.47	2.3	-9.76	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11797901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-methyl-2-(m-tolyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.47	2.28	-9.65	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11797995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-methyl-2-(p-tolyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.50	2.3	-9.54	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11797996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-methyl-2-(p-tolyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.50	2.28	-7.43	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-2-methyl-propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.06	2.31	-9.79	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-2-methyl-propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.06	2.3	-9.8	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-2-methyl-propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.08	2	-12.27	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-2-methyl-propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.08	2	-12.27	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-2-methyl-propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.10	1.99	-11.13	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-2-methyl-propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.10	1.98	-8.99	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798442

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.05	1.96	-8.13	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11798444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.05	1.98	-9.44	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11798445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(o-tolyl)propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.45	2.29	-8.18	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(o-tolyl)propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.45	2.16	-8.21	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(m-tolyl)propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.47	2.3	-8.3	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(m-tolyl)propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.47	2.28	-8.16	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(p-tolyl)propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.50	2.3	-9.77	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-methyl-3-(p-tolyl)propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.50	2.3	-9.76	0	3	0	36	282.339	4	↓ MOL2 SDF SMILES Flexibase

11798456

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.16	2.55	-11.12	0	3	0	36	286.302	4	↓ MOL2 SDF SMILES Flexibase

11798458

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.16	2.52	-11.72	0	3	0	36	286.302	4	↓ MOL2 SDF SMILES Flexibase

11798460

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.21	2.72	-11.75	0	3	0	36	286.302	4	↓ MOL2 SDF SMILES Flexibase

11798462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.21	2.72	-11.76	0	3	0	36	286.302	4	↓ MOL2 SDF SMILES Flexibase

11798464

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.96	2.46	-9.62	0	3	0	36	296.366	5	↓ MOL2 SDF SMILES Flexibase

11798466

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.96	2.46	-9.65	0	3	0	36	296.366	5	↓ MOL2 SDF SMILES Flexibase

11798468

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.06	2.29	-7.84	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798469

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.06	2.25	-8.05	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798470

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.08	2	-8.9	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798472

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.08	1.98	-10.86	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798473

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2-methyl-propanal (2R)-2-(1,3-benzodioxol-5-yl)-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)	4.10	2	-11.46	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798475

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2-methyl-propanal (2S)-2-(1,3-benzodioxol-5-yl)-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)	4.10	2	-11.72	0	4	0	45	298.338	5	↓ MOL2 SDF SMILES Flexibase

11798693

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	3.90	1.5	-11.47	0	3	0	36	254.285	4	↓ MOL2 SDF SMILES Flexibase

11798695

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-phenyl-propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	3.90	1.5	-10.67	0	3	0	36	254.285	4	↓ MOL2 SDF SMILES Flexibase

11798792

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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	2.21	-13.88	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11798794

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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	2.21	-15.65	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11798882

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.03	2.24	-13.47	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11798884

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.03	2.24	-14.67	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11798978

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.06	2.24	-12.27	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11798980

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.06	2.24	-13.35	0	3	0	36	272.275	4	↓ MOL2 SDF SMILES Flexibase

11799083

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(o-tolyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	3.82	1.81	-10.98	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799085

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(o-tolyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	3.82	1.8	-11.54	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799186

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(m-tolyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.32	1.82	-11.19	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799188

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(m-tolyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.32	1.82	-11.9	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799289

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(p-tolyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.34	1.82	-10.72	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799291

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(p-tolyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.34	1.82	-11.8	0	3	0	36	268.312	4	↓ MOL2 SDF SMILES Flexibase

11799378

Analogs

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Popular Name: (2R)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)propanal (2R)-3-(1,3-benzodioxol-5-yl)-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)	4.05	1.38	-12.71	0	3	0	36	288.73	4	↓ MOL2 SDF SMILES Flexibase

11799380

Analogs

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Popular Name: (2S)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)propanal (2S)-3-(1,3-benzodioxol-5-yl)-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)	4.05	1.38	-14.25	0	3	0	36	288.73	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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