ZINC 12

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ZINC Item

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17971873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1R)-1-(2-methoxyphenyl)ethyl…

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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)	2.69	6.56	-13.4	2	5	0	67	356.447	5	↓ MOL2 SDF SMILES Flexibase

17971875

Analogs

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Popular Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1S)-1-(2-methoxyphenyl)ethyl…

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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)	2.69	6.56	-13.48	2	5	0	67	356.447	5	↓ MOL2 SDF SMILES Flexibase

17971879

Analogs

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Popular Name: N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1R)-1-(2-methoxyphenyl)ethyl…

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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)	2.69	6.55	-13.48	2	5	0	67	356.447	5	↓ MOL2 SDF SMILES Flexibase

17971881

Analogs

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Popular Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1S)-1-(2-methoxyphenyl)ethyl…

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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)	2.69	6.57	-13.48	2	5	0	67	356.447	5	↓ MOL2 SDF SMILES Flexibase

24988899

Analogs

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Popular Name: 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide 2-[(2S)-3-oxo-6-(trifluoromethyl…

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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)	1.69	2.11	-20.69	4	7	0	118	459.471	6	↓ MOL2 SDF SMILES Flexibase

24988903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide 2-[(2R)-3-oxo-6-(trifluoromethyl…

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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)	1.69	2.11	-20.57	4	7	0	118	459.471	6	↓ MOL2 SDF SMILES Flexibase

57282002

Analogs

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Popular Name: N-[(1S)-1-(3-nitrophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1S)-1-(3-nitrophenyl)ethyl]-…

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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)	2.62	7.86	-17.15	2	7	0	104	371.418	5	↓ MOL2 SDF SMILES Flexibase

57282003

Analogs

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Popular Name: N-[(1R)-1-(3-nitrophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1R)-1-(3-nitrophenyl)ethyl]-…

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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)	2.62	7.87	-17.52	2	7	0	104	371.418	5	↓ MOL2 SDF SMILES Flexibase

57282004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-nitrophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1S)-1-(3-nitrophenyl)ethyl]-…

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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)	2.62	7.86	-17.51	2	7	0	104	371.418	5	↓ MOL2 SDF SMILES Flexibase

57282005

Analogs

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Popular Name: N-[(1R)-1-(3-nitrophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(1R)-1-(3-nitrophenyl)ethyl]-…

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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)	2.62	7.87	-17.15	2	7	0	104	371.418	5	↓ MOL2 SDF SMILES Flexibase

14246292

Analogs

14246293

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]ace N-[[4-(difluoromethoxy)-3-methox…

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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)	2.57	7.91	-17.12	1	6	0	68	422.453	7	↓ MOL2 SDF SMILES Flexibase

14246293

Analogs

14246292

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]ace N-[[4-(difluoromethoxy)-3-methox…

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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)	2.57	7.92	-15.99	1	6	0	68	422.453	7	↓ MOL2 SDF SMILES Flexibase

14255144

Analogs

14255147

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(3-fluoro-4-methyl-phenyl)methyl]acetamide 2-[(2S)-6-chloro-3-oxo-4H-1,4-be…

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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)	3.32	7.54	-9.9	2	4	0	58	378.856	4	↓ MOL2 SDF SMILES Flexibase

14255147

Analogs

14255144

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(3-fluoro-4-methyl-phenyl)methyl]acetamide 2-[(2R)-6-chloro-3-oxo-4H-1,4-be…

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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)	3.32	7.53	-9.89	2	4	0	58	378.856	4	↓ MOL2 SDF SMILES Flexibase

68889379

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(4-bromophenyl)methyl]-N-meth…

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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)	3.18	9.06	-11.75	1	4	0	49	405.317	4	↓ MOL2 SDF SMILES Flexibase

68889380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(4-bromophenyl)methyl]-N-meth…

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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)	3.18	9.05	-12.24	1	4	0	49	405.317	4	↓ MOL2 SDF SMILES Flexibase

68896245

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(4-fluorophenyl)methyl]-N-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)	2.53	8.5	-12.42	1	4	0	49	344.411	4	↓ MOL2 SDF SMILES Flexibase

68896248

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-[(4-fluorophenyl)methyl]-N-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)	2.53	8.49	-12.9	1	4	0	49	344.411	4	↓ MOL2 SDF SMILES Flexibase

63250572

Analogs

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Popular Name: N-allyl-N-[(3-nitrophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-allyl-N-[(3-nitrophenyl)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)	2.95	10.65	-19.63	1	7	0	95	397.456	7	↓ MOL2 SDF SMILES Flexibase

41677324

Analogs

41677327

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Popular Name: N-[(4-hydroxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acet N-[(4-hydroxyphenyl)methyl]-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)	2.76	6.58	-12.1	2	5	0	70	410.417	5	↓ MOL2 SDF SMILES Flexibase

41677327

Analogs

41677324

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hydroxyphenyl)methyl]-N-methyl-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acet N-[(4-hydroxyphenyl)methyl]-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)	2.76	6.56	-12.57	2	5	0	70	410.417	5	↓ MOL2 SDF SMILES Flexibase

38733918

Analogs

38733919

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Popular Name: N-benzyl-N-(2-dimethylaminoethyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-benzyl-N-(2-dimethylaminoethyl…

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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)	2.40	10.65	-52.96	2	5	1	54	384.525	7	↓ MOL2 SDF SMILES Flexibase

38733919

Analogs

38733918

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Popular Name: N-benzyl-N-(2-dimethylaminoethyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-benzyl-N-(2-dimethylaminoethyl…

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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)	2.40	10.65	-54.35	2	5	1	54	384.525	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40627
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 = 40627 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40627&filter.purchasability=annotated

Embed Link to Results

<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', {
        "ring.id": "40627"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was