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ZINC Item

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6730356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxy-N-(3-methoxyphenyl)-benzamide N-(1,1-dioxo-2,3-dihydrothiophen…

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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)	2.59	-3.26	-18.56	0	6	0	72	373.43	5	↓ MOL2 SDF SMILES Flexibase

6730358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxy-N-(3-methoxyphenyl)-benzamide N-(1,1-dioxo-2,3-dihydrothiophen…

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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)	2.59	-3.2	-18.59	0	6	0	72	373.43	5	↓ MOL2 SDF SMILES Flexibase

52946616

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-phenyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	2.01	5.07	-78.16	3	3	1	62	302.419	4	↓ MOL2 SDF SMILES Flexibase

52946617

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-phenyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	2.01	4.67	-61.15	3	3	1	62	302.419	4	↓ MOL2 SDF SMILES Flexibase

52946618

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-phenyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	2.01	4.89	-71.82	3	3	1	62	302.419	4	↓ MOL2 SDF SMILES Flexibase

52946619

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-phenyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	2.01	4.8	-70.96	3	3	1	62	302.419	4	↓ MOL2 SDF SMILES Flexibase

52946734

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]propan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	0.58	1.41	-61.68	3	3	1	62	226.321	2	↓ MOL2 SDF SMILES Flexibase

52946735

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]propan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	0.58	1.38	-58.72	3	3	1	62	226.321	2	↓ MOL2 SDF SMILES Flexibase

52946736

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]propan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	0.58	1.33	-67.42	3	3	1	62	226.321	2	↓ MOL2 SDF SMILES Flexibase

52946737

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]propan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	0.58	1.35	-62.15	3	3	1	62	226.321	2	↓ MOL2 SDF SMILES Flexibase

52946889

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-4-methyl-pentan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.86	3.37	-72.83	3	3	1	62	268.402	4	↓ MOL2 SDF SMILES Flexibase

52946890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-4-methyl-pentan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.86	3	-60.69	3	3	1	62	268.402	4	↓ MOL2 SDF SMILES Flexibase

52946891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-4-methyl-pentan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.86	3.21	-72.55	3	3	1	62	268.402	4	↓ MOL2 SDF SMILES Flexibase

52946892

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-4-methyl-pentan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.86	3.21	-64.82	3	3	1	62	268.402	4	↓ MOL2 SDF SMILES Flexibase

52947051

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]pentan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.64	2.85	-71.29	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52947052

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]pentan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.64	2.62	-59.66	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52947053

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]pentan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.64	2.69	-71.47	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52947054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]pentan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.64	2.71	-64.14	3	3	1	62	254.375	4	↓ MOL2 SDF SMILES Flexibase

52947187

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-butan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	2.08	2.65	-60.71	3	3	1	62	254.375	3	↓ MOL2 SDF SMILES Flexibase

52947188

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-butan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	2.08	2.54	-56.45	3	3	1	62	254.375	3	↓ MOL2 SDF SMILES Flexibase

52947189

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-butan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	2.08	2.25	-68.24	3	3	1	62	254.375	3	↓ MOL2 SDF SMILES Flexibase

52947190

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-3-methyl-butan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	2.08	2.21	-63.34	3	3	1	62	254.375	3	↓ MOL2 SDF SMILES Flexibase

52947319

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]butan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.08	2.12	-70.26	3	3	1	62	240.348	3	↓ MOL2 SDF SMILES Flexibase

52947320

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]butan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.08	1.85	-58.91	3	3	1	62	240.348	3	↓ MOL2 SDF SMILES Flexibase

52947321

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]butan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.08	1.94	-70.01	3	3	1	62	240.348	3	↓ MOL2 SDF SMILES Flexibase

52947322

Analogs

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Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]butan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.08	1.97	-63.17	3	3	1	62	240.348	3	↓ MOL2 SDF SMILES Flexibase

52948946

Analogs

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Popular Name: 2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-ethanamine 2-[(3S)-1,1-dioxo-2,3-dihydroben…

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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)	1.08	2.84	-62.3	2	3	1	51	226.321	3	↓ MOL2 SDF SMILES Flexibase

52948947

Analogs

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Popular Name: 2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-ethanamine 2-[(3R)-1,1-dioxo-2,3-dihydroben…

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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)	1.08	2.84	-62.33	2	3	1	51	226.321	3	↓ MOL2 SDF SMILES Flexibase

52949043

Analogs

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Popular Name: 2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-ethanamine 2-[(3S)-1,1-dioxo-2,3-dihydroben…

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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)	1.11	3.69	-62.01	2	3	1	51	240.348	4	↓ MOL2 SDF SMILES Flexibase

52949045

Analogs

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Popular Name: 2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-ethanamine 2-[(3R)-1,1-dioxo-2,3-dihydroben…

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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)	1.11	3.69	-62	2	3	1	51	240.348	4	↓ MOL2 SDF SMILES Flexibase

52949387

Analogs

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Popular Name: N-[2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]ethyl]cyclopropanamine N-[2-[(3S)-1,1-dioxo-2,3-dihydro…

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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)	1.45	4.41	-61.09	2	3	1	51	252.359	4	↓ MOL2 SDF SMILES Flexibase

52949390

Analogs

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Popular Name: N-[2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]ethyl]cyclopropanamine N-[2-[(3R)-1,1-dioxo-2,3-dihydro…

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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)	1.45	4.41	-61.05	2	3	1	51	252.359	4	↓ MOL2 SDF SMILES Flexibase

52949590

Analogs

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Popular Name: N-[2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]ethyl]-2-methyl-propan-1-amine N-[2-[(3S)-1,1-dioxo-2,3-dihydro…

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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)	1.86	5.13	-63.6	2	3	1	51	268.402	5	↓ MOL2 SDF SMILES Flexibase

52949592

Analogs

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Popular Name: N-[2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]ethyl]-2-methyl-propan-1-amine N-[2-[(3R)-1,1-dioxo-2,3-dihydro…

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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)	1.86	5.13	-63.58	2	3	1	51	268.402	5	↓ MOL2 SDF SMILES Flexibase

52953615

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.56	3.29	-56.3	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

52953617

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.56	3.25	-53.67	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

52953619

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.56	3.21	-61.85	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

52953622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.56	3.21	-56.94	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

52954093

Analogs

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Popular Name: (2S)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.59	4.12	-53.14	2	3	1	51	254.375	4	↓ MOL2 SDF SMILES Flexibase

52954095

Analogs

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Popular Name: (2R)-2-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxo-2,3-dihyd…

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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)	1.59	4.14	-55.92	2	3	1	51	254.375	4	↓ MOL2 SDF SMILES Flexibase

52954098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.59	4.06	-55.87	2	3	1	51	254.375	4	↓ MOL2 SDF SMILES Flexibase

52954101

Analogs

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Popular Name: (2R)-2-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-ethyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxo-2,3-dihyd…

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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)	1.59	4.07	-61.42	2	3	1	51	254.375	4	↓ MOL2 SDF SMILES Flexibase

53301944

Analogs

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Popular Name: 1-[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-methanamine 1-[(3R)-1,1-dioxo-2,3-dihydroben…

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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)	0.82	2.14	-64.92	2	3	1	51	212.294	2	↓ MOL2 SDF SMILES Flexibase

53301945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]-N-methyl-methanamine 1-[(3S)-1,1-dioxo-2,3-dihydroben…

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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)	0.82	2.14	-64.95	2	3	1	51	212.294	2	↓ MOL2 SDF SMILES Flexibase

53302064

Analogs

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Popular Name: N-[[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]ethanamine N-[[(3R)-1,1-dioxo-2,3-dihydrobe…

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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)	0.84	3	-64.02	2	3	1	51	226.321	3	↓ MOL2 SDF SMILES Flexibase

53302065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]ethanamine N-[[(3S)-1,1-dioxo-2,3-dihydrobe…

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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)	0.84	3	-64.04	2	3	1	51	226.321	3	↓ MOL2 SDF SMILES Flexibase

53302197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]propan-1-amine N-[[(3R)-1,1-dioxo-2,3-dihydrobe…

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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)	1.34	3.77	-65.34	2	3	1	51	240.348	4	↓ MOL2 SDF SMILES Flexibase

53302199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]propan-1-amine N-[[(3S)-1,1-dioxo-2,3-dihydrobe…

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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)	1.34	3.76	-65.34	2	3	1	51	240.348	4	↓ MOL2 SDF SMILES Flexibase

53302329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]propan-2-amine N-[[(3R)-1,1-dioxo-2,3-dihydrobe…

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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)	1.49	3.52	-62.48	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

53302331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1,1-dioxo-2,3-dihydrobenzothiophen-3-yl]methyl]propan-2-amine N-[[(3S)-1,1-dioxo-2,3-dihydrobe…

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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)	1.49	3.52	-62.18	2	3	1	51	240.348	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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