ZINC 12

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62975433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-methyl-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-methyl-3-pyridyl)-[(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)	0.24	4.64	-44.4	3	5	1	64	275.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.06	-82.94	4	5	2	65	276.384	2	↓ MOL2 SDF SMILES Flexibase

62975434

Analogs

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Popular Name: (5-amino-2-methyl-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-amino-2-methyl-3-pyridyl)-[(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)	0.24	4.55	-44.84	3	5	1	64	275.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.96	-83.31	4	5	2	65	276.384	2	↓ MOL2 SDF SMILES Flexibase

62983705

Analogs

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Popular Name: 5-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic 5-[(3S)-3-pyrrolidin-1-ylpyrroli…

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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)	-0.14	6.63	-80.98	1	6	0	78	289.335	3	↓ MOL2 SDF SMILES Flexibase

62983706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic 5-[(3R)-3-pyrrolidin-1-ylpyrroli…

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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)	-0.14	6.54	-81	1	6	0	78	289.335	3	↓ MOL2 SDF SMILES Flexibase

62984888

Analogs

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Popular Name: (2-amino-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-3-pyridyl)-[(3S)-3-pyrr…

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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)	-0.01	5.17	-43.03	3	5	1	64	261.349	2	↓ MOL2 SDF SMILES Flexibase

62984889

Analogs

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Popular Name: (2-amino-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-3-pyridyl)-[(3R)-3-pyrr…

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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)	-0.01	5.09	-43.04	3	5	1	64	261.349	2	↓ MOL2 SDF SMILES Flexibase

62984890

Analogs

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Popular Name: (2-amino-5-bromo-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-bromo-3-pyridyl)-[(3S…

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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)	0.95	5.79	-41.29	3	5	1	64	340.245	2	↓ MOL2 SDF SMILES Flexibase

62984891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-bromo-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (2-amino-5-bromo-3-pyridyl)-[(3R…

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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)	0.95	5.7	-41.46	3	5	1	64	340.245	2	↓ MOL2 SDF SMILES Flexibase

62984898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(methylamino)-3-pyridyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [2-(methylamino)-3-pyridyl]-[(3S…

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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)	0.37	6.4	-43.28	2	5	1	50	275.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	6.77	-82.74	3	5	2	51	276.384	3	↓ MOL2 SDF SMILES Flexibase

62984899

Analogs

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Popular Name: [2-(methylamino)-3-pyridyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [2-(methylamino)-3-pyridyl]-[(3R…

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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)	0.37	6.38	-43.18	2	5	1	50	275.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	6.75	-82.93	3	5	2	51	276.384	3	↓ MOL2 SDF SMILES Flexibase

62984902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-(methylamino)-3-pyridyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [6-(methylamino)-3-pyridyl]-[(3S…

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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)	0.42	5.71	-46.35	2	5	1	50	275.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.17	-83.28	3	5	2	51	276.384	3	↓ MOL2 SDF SMILES Flexibase

62984903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-(methylamino)-3-pyridyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [6-(methylamino)-3-pyridyl]-[(3R…

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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)	0.42	5.63	-46.48	2	5	1	50	275.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.09	-83.34	3	5	2	51	276.384	3	↓ MOL2 SDF SMILES Flexibase

62984904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-(ethylamino)-3-pyridyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [6-(ethylamino)-3-pyridyl]-[(3S)…

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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)	0.80	6.51	-45.97	2	5	1	50	289.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.97	-83.27	3	5	2	51	290.411	4	↓ MOL2 SDF SMILES Flexibase

62984905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-(ethylamino)-3-pyridyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [6-(ethylamino)-3-pyridyl]-[(3R)…

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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)	0.80	6.43	-46.11	2	5	1	50	289.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.89	-83.41	3	5	2	51	290.411	4	↓ MOL2 SDF SMILES Flexibase

62984906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-6-(methylamino)-3-pyridyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [5-chloro-6-(methylamino)-3-pyri…

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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)	1.02	6.56	-43.44	2	5	1	50	309.821	3	↓ MOL2 SDF SMILES Flexibase

62984907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-6-(methylamino)-3-pyridyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [5-chloro-6-(methylamino)-3-pyri…

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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)	1.02	6.57	-43.32	2	5	1	50	309.821	3	↓ MOL2 SDF SMILES Flexibase

62984918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-amino-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (6-amino-3-pyridyl)-[(3S)-3-pyrr…

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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)	0.04	4.79	-46.35	3	5	1	64	261.349	2	↓ MOL2 SDF SMILES Flexibase

62984919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-amino-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (6-amino-3-pyridyl)-[(3R)-3-pyrr…

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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)	0.04	4.71	-46.39	3	5	1	64	261.349	2	↓ MOL2 SDF SMILES Flexibase

62984920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-bromo-2-(methylamino)-3-pyridyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [5-bromo-2-(methylamino)-3-pyrid…

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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)	1.32	7	-41.41	2	5	1	50	354.272	3	↓ MOL2 SDF SMILES Flexibase

62984921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-bromo-2-(methylamino)-3-pyridyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone [5-bromo-2-(methylamino)-3-pyrid…

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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)	1.32	6.97	-41.53	2	5	1	50	354.272	3	↓ MOL2 SDF SMILES Flexibase

62985118

Analogs

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Popular Name: (6-hydrazino-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (6-hydrazino-3-pyridyl)-[(3S)-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)	-0.20	4.69	-47.75	4	6	1	76	276.364	3	↓ MOL2 SDF SMILES Flexibase

62985119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-hydrazino-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (6-hydrazino-3-pyridyl)-[(3R)-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)	-0.20	4.61	-47.87	4	6	1	76	276.364	3	↓ MOL2 SDF SMILES Flexibase

62985120

Analogs

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Popular Name: (5-chloro-6-hydrazino-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-chloro-6-hydrazino-3-pyridyl)…

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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)	0.41	5.24	-44.39	4	6	1	76	310.809	3	↓ MOL2 SDF SMILES Flexibase

62985121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-6-hydrazino-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-chloro-6-hydrazino-3-pyridyl)…

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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)	0.41	5.26	-44.28	4	6	1	76	310.809	3	↓ MOL2 SDF SMILES Flexibase

62985126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-hydrazino-3-pyridyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-bromo-2-hydrazino-3-pyridyl)-…

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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)	0.71	5.66	-41.9	4	6	1	76	355.26	3	↓ MOL2 SDF SMILES Flexibase

62985127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-hydrazino-3-pyridyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (5-bromo-2-hydrazino-3-pyridyl)-…

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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)	0.71	5.67	-42.12	4	6	1	76	355.26	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324471
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 = 324471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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