ZINC 12

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ZINC Item

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41550912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]pyrazole-3-carboxamide 1-ethyl-4-[(7-methoxy-2-oxo-chro…

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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)	0.68	2.9	-13.07	3	9	0	129	356.338	5	↓ MOL2 SDF SMILES Flexibase

41550915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]-N-propyl-pyrazole-3-carboxamide 1-ethyl-4-[(7-methoxy-2-oxo-chro…

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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)	1.93	6	-12.66	2	9	0	115	398.419	7	↓ MOL2 SDF SMILES Flexibase

41550918

Analogs

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Popular Name: 1-ethyl-N-(2-methoxyethyl)-4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]pyrazole-3-carboxamide 1-ethyl-N-(2-methoxyethyl)-4-[(7…

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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)	1.03	4.32	-13.68	2	10	0	125	414.418	8	↓ MOL2 SDF SMILES Flexibase

41550920

Analogs

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Popular Name: 4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]-N,1-dimethyl-pyrazole-3-carboxamide 4-[(7-methoxy-2-oxo-chromene-4-c…

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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)	0.68	3.54	-13.71	2	9	0	115	356.338	4	↓ MOL2 SDF SMILES Flexibase

41550975

Analogs

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Popular Name: N-(1-ethyl-5-methyl-pyrazol-4-yl)-7-methoxy-2-oxo-chromene-4-carboxamide N-(1-ethyl-5-methyl-pyrazol-4-yl…

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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)	1.84	6.43	-13.71	1	7	0	86	327.34	4	↓ MOL2 SDF SMILES Flexibase

41551112

Analogs

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Popular Name: 4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]-1,5-dimethyl-pyrazole-3-carboxamide 4-[(7-methoxy-2-oxo-chromene-4-c…

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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)	0.52	2.53	-14.69	3	9	0	129	356.338	4	↓ MOL2 SDF SMILES Flexibase

41551118

Analogs

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Popular Name: 4-[(7-methoxy-2-oxo-chromene-4-carbonyl)amino]-2,5-dimethyl-pyrazole-3-carboxamide 4-[(7-methoxy-2-oxo-chromene-4-c…

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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)	0.52	2.29	-14.58	3	9	0	129	356.338	4	↓ MOL2 SDF SMILES Flexibase

41551626

Analogs

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Popular Name: 7-isopropoxy-2-oxo-N-(1,3,5-trimethylpyrazol-4-yl)chromene-4-carboxamide 7-isopropoxy-2-oxo-N-(1,3,5-trim…

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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)	2.42	7.67	-13.43	1	7	0	86	355.394	4	↓ MOL2 SDF SMILES Flexibase

41551925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]pyrazole-3-carboxamide 1-ethyl-4-[(7-isopropoxy-2-oxo-c…

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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)	1.42	4.47	-12.66	3	9	0	129	384.392	6	↓ MOL2 SDF SMILES Flexibase

41551928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]-N-propyl-pyrazole-3-carboxamide 1-ethyl-4-[(7-isopropoxy-2-oxo-c…

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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)	2.67	7.58	-12.26	2	9	0	115	426.473	8	↓ MOL2 SDF SMILES Flexibase

41551931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]-N-(2-methoxyethyl)pyrazole-3-carboxamide 1-ethyl-4-[(7-isopropoxy-2-oxo-c…

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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)	1.77	5.9	-13.29	2	10	0	125	442.472	9	↓ MOL2 SDF SMILES Flexibase

41551934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]-N,1-dimethyl-pyrazole-3-carboxamide 4-[(7-isopropoxy-2-oxo-chromene-…

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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)	1.41	5.11	-12.38	2	9	0	115	384.392	5	↓ MOL2 SDF SMILES Flexibase

41551996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethyl-5-methyl-pyrazol-4-yl)-7-isopropoxy-2-oxo-chromene-4-carboxamide N-(1-ethyl-5-methyl-pyrazol-4-yl…

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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)	2.58	7.99	-13.21	1	7	0	86	355.394	5	↓ MOL2 SDF SMILES Flexibase

41552078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-7-isopropoxy-2-oxo-chromene-4-carboxamide N-(1-ethyl-3,5-dimethyl-pyrazol-…

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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)	2.80	8.52	-13.07	1	7	0	86	369.421	5	↓ MOL2 SDF SMILES Flexibase

41552159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropoxy-N-(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)-2-oxo-chromene-4-carboxamide 7-isopropoxy-N-(1-isopropyl-3,5-…

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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	9.23	-12.91	1	7	0	86	383.448	5	↓ MOL2 SDF SMILES Flexibase

41552162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpyrazol-4-yl)-7-isopropoxy-2-oxo-chromene-4-carboxamide N-(1-ethylpyrazol-4-yl)-7-isopro…

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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)	2.36	7.49	-13.65	1	7	0	86	341.367	5	↓ MOL2 SDF SMILES Flexibase

41552165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropoxy-N-(1-methylpyrazol-4-yl)-2-oxo-chromene-4-carboxamide 7-isopropoxy-N-(1-methylpyrazol-…

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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)	1.98	6.64	-13.43	1	7	0	86	327.34	4	↓ MOL2 SDF SMILES Flexibase

41552168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropoxy-N-(1-isopropylpyrazol-4-yl)-2-oxo-chromene-4-carboxamide 7-isopropoxy-N-(1-isopropylpyraz…

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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)	2.72	7.99	-12.82	1	7	0	86	355.394	5	↓ MOL2 SDF SMILES Flexibase

41552171

Analogs

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Popular Name: 4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]-1,5-dimethyl-pyrazole-3-carboxamide 4-[(7-isopropoxy-2-oxo-chromene-…

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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)	1.26	4.09	-14.28	3	9	0	129	384.392	5	↓ MOL2 SDF SMILES Flexibase

41552194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-isopropoxy-2-oxo-chromene-4-carbonyl)amino]-2,5-dimethyl-pyrazole-3-carboxamide 4-[(7-isopropoxy-2-oxo-chromene-…

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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)	1.26	3.84	-14.11	3	9	0	129	384.392	5	↓ MOL2 SDF SMILES Flexibase

41643760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-1-ethyl-pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	1.05	3.83	-12.87	3	9	0	129	370.365	6	↓ MOL2 SDF SMILES Flexibase

41643761

Analogs

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Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-1-ethyl-N-propyl-pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	2.31	6.93	-12.39	2	9	0	115	412.446	8	↓ MOL2 SDF SMILES Flexibase

41643763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-1-ethyl-N-(2-methoxyethyl)pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	1.41	5.25	-13.46	2	10	0	125	428.445	9	↓ MOL2 SDF SMILES Flexibase

41643765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-N,1-dimethyl-pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	1.05	4.47	-13.42	2	9	0	115	370.365	5	↓ MOL2 SDF SMILES Flexibase

41643801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethoxy-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2-oxo-chromene-4-carboxamide 7-ethoxy-N-(1-ethyl-5-methyl-pyr…

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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)	2.22	7.35	-13.37	1	7	0	86	341.367	5	↓ MOL2 SDF SMILES Flexibase

41643892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-1,5-dimethyl-pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	0.90	3.4	-14.49	3	9	0	129	370.365	5	↓ MOL2 SDF SMILES Flexibase

41643896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-ethoxy-2-oxo-chromene-4-carbonyl)amino]-2,5-dimethyl-pyrazole-3-carboxamide 4-[(7-ethoxy-2-oxo-chromene-4-ca…

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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)	0.90	3.2	-14.34	3	9	0	129	370.365	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 547376
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 = 547376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547376&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": "547376"        

    });
</script>

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