ZINC 12

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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	7.78	-14.63	2	4	0	63	372.877	6	↓ MOL2 SDF SMILES Flexibase

52925878

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]benzothiophene-2-carboxamide N-[(3-aminophenyl)methyl]benzoth…

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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)	2.79	5.92	-8.26	3	3	0	55	282.368	3	↓ MOL2 SDF SMILES Flexibase

17972361

Analogs

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Popular Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzothiophene-2-carboxamide N-methyl-N-[(4-methylsulfanylphe…

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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)	4.41	10.77	-10.47	0	2	0	20	327.474	4	↓ MOL2 SDF SMILES Flexibase

36112595

Analogs

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Popular Name: 3-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-benzothiophene-2-carboxamide 3-chloro-N-[(4-methoxyphenyl)met…

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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)	4.64	9.52	-12.09	0	3	0	30	345.851	4	↓ MOL2 SDF SMILES Flexibase

53483413

Analogs

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Popular Name: N-[[4-(diethylcarbamoyl)phenyl]methyl]-5-fluoro-3-methyl-benzothiophene-2-carboxamide N-[[4-(diethylcarbamoyl)phenyl]m…

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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)	3.00	10.46	-12.08	1	4	0	49	398.503	6	↓ MOL2 SDF SMILES Flexibase

36147326

Analogs

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Popular Name: N-[(4-ethoxyphenyl)methyl]-4-fluoro-N-methyl-benzothiophene-2-carboxamide N-[(4-ethoxyphenyl)methyl]-4-flu…

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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	10.03	-13.31	0	3	0	30	343.423	5	↓ MOL2 SDF SMILES Flexibase

53515101

Analogs

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Popular Name: N-[[4-(ethylcarbamoyl)phenyl]methyl]-5-fluoro-3-methyl-benzothiophene-2-carboxamide N-[[4-(ethylcarbamoyl)phenyl]met…

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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)	2.85	7.81	-12.46	2	4	0	58	370.449	5	↓ MOL2 SDF SMILES Flexibase

36329408

Analogs

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Popular Name: 4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzothiophene-2-carboxamide 4-fluoro-N-methyl-N-[(4-methylsu…

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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	10.83	-12.85	0	2	0	20	345.464	4	↓ MOL2 SDF SMILES Flexibase

22658337

Analogs

23329845

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Popular Name: 3-chloro-N-[(1R)-1-(p-tolyl)ethyl]benzothiophene-2-carboxamide 3-chloro-N-[(1R)-1-(p-tolyl)ethy…

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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)	5.35	10.03	-9.56	1	2	0	29	329.852	3	↓ MOL2 SDF SMILES Flexibase

22661222

Analogs

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Popular Name: 3-chloro-6-fluoro-N-(m-tolylmethyl)benzothiophene-2-carboxamide 3-chloro-6-fluoro-N-(m-tolylmeth…

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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	9.21	-7.05	1	2	0	29	333.815	3	↓ MOL2 SDF SMILES Flexibase

22663117

Analogs

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Popular Name: 3-chloro-N-[(3,5-difluorophenyl)methyl]benzothiophene-2-carboxamide 3-chloro-N-[(3,5-difluorophenyl)…

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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)	4.60	8.62	-9.1	1	2	0	29	337.778	3	↓ MOL2 SDF SMILES Flexibase

22664440

Analogs

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Popular Name: 3-chloro-N-[(2,3-difluorophenyl)methyl]benzothiophene-2-carboxamide 3-chloro-N-[(2,3-difluorophenyl)…

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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)	4.57	8.58	-12.18	1	2	0	29	337.778	3	↓ MOL2 SDF SMILES Flexibase

22669572

Analogs

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Popular Name: 3-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzothiophene-2-carboxamide 3-chloro-N-[(1R)-1-(3-methoxyphe…

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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)	4.93	8.67	-11.6	1	3	0	38	345.851	4	↓ MOL2 SDF SMILES Flexibase

22669576

Analogs

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Popular Name: 3-chloro-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzothiophene-2-carboxamide 3-chloro-N-[(1S)-1-(3-methoxyphe…

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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)	4.93	8.67	-11.58	1	3	0	38	345.851	4	↓ MOL2 SDF SMILES Flexibase

22672175

Analogs

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Popular Name: 3-chloro-5-methoxy-N-[(1S)-1-phenylethyl]benzothiophene-2-carboxamide 3-chloro-5-methoxy-N-[(1S)-1-phe…

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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)	4.93	8.65	-11.14	1	3	0	38	345.851	4	↓ MOL2 SDF SMILES Flexibase

22672179

Analogs

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Popular Name: 3-chloro-5-methoxy-N-[(1R)-1-phenylethyl]benzothiophene-2-carboxamide 3-chloro-5-methoxy-N-[(1R)-1-phe…

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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)	4.93	8.65	-11.15	1	3	0	38	345.851	4	↓ MOL2 SDF SMILES Flexibase

22673129

Analogs

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Popular Name: N-benzyl-3-chloro-5-methoxy-N-methyl-benzothiophene-2-carboxamide N-benzyl-3-chloro-5-methoxy-N-me…

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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)	4.62	9.62	-13.24	0	3	0	30	345.851	4	↓ MOL2 SDF SMILES Flexibase

53914928

Analogs

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Popular Name: 4-fluoro-N-[(2-hydroxyphenyl)methyl]-3-(methoxymethyl)-N-methyl-benzothiophene-2-carboxamide 4-fluoro-N-[(2-hydroxyphenyl)met…

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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	7.96	-14.29	1	4	0	50	359.422	5	↓ MOL2 SDF SMILES Flexibase

13256802

Analogs

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Popular Name: (3R)-3-(benzothiophene-2-carbonylamino)-3-(4-chlorophenyl)propanoic (3R)-3-(benzothiophene-2-carbony…

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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)	3.21	9.75	-51.51	1	4	-1	69	358.826	5	↓ MOL2 SDF SMILES Flexibase

13256803

Analogs

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Popular Name: (3S)-3-(benzothiophene-2-carbonylamino)-3-(4-chlorophenyl)propanoic (3S)-3-(benzothiophene-2-carbony…

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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)	3.21	9.64	-51.6	1	4	-1	69	358.826	5	↓ MOL2 SDF SMILES Flexibase

13256834

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3S)-3-(4-chlorophenyl)-3-[[4-fl…

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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)	3.21	8.58	-56.49	1	5	-1	78	420.869	7	↓ MOL2 SDF SMILES Flexibase

13256835

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3R)-3-(4-chlorophenyl)-3-[[4-fl…

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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)	3.21	9.38	-54.99	1	5	-1	78	420.869	7	↓ MOL2 SDF SMILES Flexibase

13256940

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(3-me…

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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	9.52	-52.45	1	4	-1	69	372.853	5	↓ MOL2 SDF SMILES Flexibase

13256941

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(3-me…

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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	10.32	-51.84	1	4	-1	69	372.853	5	↓ MOL2 SDF SMILES Flexibase

13257158

Analogs

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Popular Name: (3R)-3-(benzothiophene-2-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-(benzothiophene-2-carbony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	7.65	-58.24	1	6	-1	88	384.433	7	↓ MOL2 SDF SMILES Flexibase

13257159

Analogs

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Popular Name: (3S)-3-(benzothiophene-2-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-(benzothiophene-2-carbony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	8.35	-56.26	1	6	-1	88	384.433	7	↓ MOL2 SDF SMILES Flexibase

13257188

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	2.18	7.27	-62.23	1	7	-1	97	446.476	9	↓ MOL2 SDF SMILES Flexibase

13257189

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	2.18	8.06	-59.42	1	7	-1	97	446.476	9	↓ MOL2 SDF SMILES Flexibase

13257292

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	2.56	8.2	-58.08	1	6	-1	88	398.46	7	↓ MOL2 SDF SMILES Flexibase

13257293

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	2.56	8.89	-56.13	1	6	-1	88	398.46	7	↓ MOL2 SDF SMILES Flexibase

13257739

Analogs

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Popular Name: (3R)-3-(benzothiophene-2-carbonylamino)-3-(4-fluorophenyl)propanoic (3R)-3-(benzothiophene-2-carbony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	9.3	-51.51	1	4	-1	69	342.371	5	↓ MOL2 SDF SMILES Flexibase

13257740

Analogs

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Popular Name: (3S)-3-(benzothiophene-2-carbonylamino)-3-(4-fluorophenyl)propanoic (3S)-3-(benzothiophene-2-carbony…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	9.18	-51.6	1	4	-1	69	342.371	5	↓ MOL2 SDF SMILES Flexibase

13257773

Analogs

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Popular Name: (3S)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic (3S)-3-[[4-fluoro-3-(methoxymeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	8.13	-56.53	1	5	-1	78	404.414	7	↓ MOL2 SDF SMILES Flexibase

13257774

Analogs

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Popular Name: (3R)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic (3R)-3-[[4-fluoro-3-(methoxymeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	8.93	-55	1	5	-1	78	404.414	7	↓ MOL2 SDF SMILES Flexibase

13257879

Analogs

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Popular Name: (3S)-3-(4-fluorophenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3S)-3-(4-fluorophenyl)-3-[(3-me…

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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)	3.07	9.07	-52.43	1	4	-1	69	356.398	5	↓ MOL2 SDF SMILES Flexibase

13257880

Analogs

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Popular Name: (3R)-3-(4-fluorophenyl)-3-[(3-methylbenzothiophene-2-carbonyl)amino]propanoic (3R)-3-(4-fluorophenyl)-3-[(3-me…

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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)	3.07	9.87	-51.83	1	4	-1	69	356.398	5	↓ MOL2 SDF SMILES Flexibase

13258135

Analogs

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Popular Name: (3R)-3-(benzothiophene-2-carbonylamino)-3-(p-tolyl)propanoic (3R)-3-(benzothiophene-2-carbony…

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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)	2.98	9.91	-54.81	1	4	-1	69	338.408	5	↓ MOL2 SDF SMILES Flexibase

13258136

Analogs

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Popular Name: (3S)-3-(benzothiophene-2-carbonylamino)-3-(p-tolyl)propanoic (3S)-3-(benzothiophene-2-carbony…

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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)	2.98	9.83	-55.24	1	4	-1	69	338.408	5	↓ MOL2 SDF SMILES Flexibase

13258169

Analogs

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Popular Name: (3S)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[4-fluoro-3-(methoxymeth…

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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)	2.98	8.73	-60.47	1	5	-1	78	400.451	7	↓ MOL2 SDF SMILES Flexibase

13258170

Analogs

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Popular Name: (3R)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[4-fluoro-3-(methoxymeth…

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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)	2.98	9.54	-58.29	1	5	-1	78	400.451	7	↓ MOL2 SDF SMILES Flexibase

13258275

Analogs

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Popular Name: (3R)-3-[(3-methylbenzothiophene-2-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(3-methylbenzothiophene-…

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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)	3.36	10.48	-55.26	1	4	-1	69	352.435	5	↓ MOL2 SDF SMILES Flexibase

13258276

Analogs

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Popular Name: (3S)-3-[(3-methylbenzothiophene-2-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(3-methylbenzothiophene-…

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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)	3.36	9.67	-56.4	1	4	-1	69	352.435	5	↓ MOL2 SDF SMILES Flexibase

13259079

Analogs

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Popular Name: (3R)-3-(benzothiophene-2-carbonylamino)-3-(2-chlorophenyl)propanoic (3R)-3-(benzothiophene-2-carbony…

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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)	3.16	9.33	-52.13	1	4	-1	69	358.826	5	↓ MOL2 SDF SMILES Flexibase

13259080

Analogs

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Popular Name: (3S)-3-(benzothiophene-2-carbonylamino)-3-(2-chlorophenyl)propanoic (3S)-3-(benzothiophene-2-carbony…

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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)	3.16	9.79	-56.57	1	4	-1	69	358.826	5	↓ MOL2 SDF SMILES Flexibase

13259113

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3S)-3-(2-chlorophenyl)-3-[[4-fl…

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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)	3.16	9.43	-58.87	1	5	-1	78	420.869	7	↓ MOL2 SDF SMILES Flexibase

13259114

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[[4-fluoro-3-(methoxymethyl)benzothiophene-2-carbonyl]amino]propanoic (3R)-3-(2-chlorophenyl)-3-[[4-fl…

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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)	3.16	9.44	-59.9	1	5	-1	78	420.869	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6555
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 6555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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