ZINC 12

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)	-0.08	3.42	-52.62	4	4	1	70	244.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	3.01	-9.24	3	4	0	68	243.31	3	↓ MOL2 SDF SMILES Flexibase

26140973

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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)	1.83	5.16	-12.29	1	3	0	42	236.34	4	↓ MOL2 SDF SMILES Flexibase

26143535

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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)	0.99	4.54	-9.18	1	3	0	42	204.273	3	↓ MOL2 SDF SMILES Flexibase

26145736

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29924953
32153215
36393435

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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)	1.38	5.58	-10.09	1	4	0	45	233.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.86	-40.31	2	4	1	46	234.323	4	↓ MOL2 SDF SMILES Flexibase

26147767

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40955138
2406265
9158261
2311392

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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)	1.89	4.53	-8.52	1	3	0	42	269.142	3	↓ MOL2 SDF SMILES Flexibase

26147937

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37983896
2763980
2763981

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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)	1.91	4.37	-13.88	1	3	0	42	224.691	3	↓ MOL2 SDF SMILES Flexibase

61454039

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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)	0.73	4.14	-9.28	2	4	0	59	233.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.73	4.55	-33.67	3	4	1	60	234.323	3	↓ MOL2 SDF SMILES Flexibase

61458597

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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)	1.68	6.07	-12.72	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase

61458607

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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)	1.73	6.05	-9.74	0	3	0	33	238.718	3	↓ MOL2 SDF SMILES Flexibase

61458613

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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)	2.34	6.51	-7.12	0	3	0	33	273.163	3	↓ MOL2 SDF SMILES Flexibase

61479293

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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)	2.63	6.67	-8.35	0	3	0	33	317.614	3	↓ MOL2 SDF SMILES Flexibase

61481669

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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)	1.67	6.23	-7.09	0	3	0	33	283.169	3	↓ MOL2 SDF SMILES Flexibase

61486895

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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)	0.35	6.19	-51.71	0	5	-1	73	247.274	4	↓ MOL2 SDF SMILES Flexibase

61486941

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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)	0.26	4.43	-10.92	1	4	0	53	258.321	3	↓ MOL2 SDF SMILES Flexibase

61486942

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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)	0.53	5.19	-9.63	1	4	0	53	272.348	4	↓ MOL2 SDF SMILES Flexibase

61486954

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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)	-0.30	5.14	-58.34	3	4	1	61	258.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	4.73	-9.1	2	4	0	59	257.337	3	↓ MOL2 SDF SMILES Flexibase

61487164

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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)	0.48	7.46	-47.34	0	5	-1	73	273.312	5	↓ MOL2 SDF SMILES Flexibase

61487211

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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)	0.48	4.63	-8.71	2	4	0	59	219.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	5.1	-35.24	3	4	1	60	220.296	3	↓ MOL2 SDF SMILES Flexibase

61487213

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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)	1.44	5.24	-6.14	2	4	0	59	298.184	3	↓ MOL2 SDF SMILES Flexibase

61487220

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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)	0.86	5.82	-8.59	1	4	0	45	233.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	6.19	-33.78	2	4	1	46	234.323	4	↓ MOL2 SDF SMILES Flexibase

61487221

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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)	1.23	6.65	-8.41	1	4	0	45	247.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	7	-33.93	2	4	1	46	248.35	5	↓ MOL2 SDF SMILES Flexibase

61487222

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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)	1.74	7.41	-8.25	1	4	0	45	261.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	7.77	-34	2	4	1	46	262.377	6	↓ MOL2 SDF SMILES Flexibase

61487223

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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)	0.91	5.28	-10.26	1	4	0	45	233.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	5.76	-33.31	2	4	1	46	234.323	4	↓ MOL2 SDF SMILES Flexibase

61487224

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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)	1.29	6.09	-9.77	1	4	0	45	247.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	6.56	-32.92	2	4	1	46	248.35	5	↓ MOL2 SDF SMILES Flexibase

61487225

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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)	1.79	6.86	-9.48	1	4	0	45	261.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	7.32	-33.22	2	4	1	46	262.377	6	↓ MOL2 SDF SMILES Flexibase

61487228

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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)	1.52	6.15	-7.4	1	4	0	45	267.76	4	↓ MOL2 SDF SMILES Flexibase

61487245

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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)	0.54	4.36	-10.8	2	4	0	59	219.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	4.82	-35.9	3	4	1	60	220.296	3	↓ MOL2 SDF SMILES Flexibase

61487247

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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)	1.14	4.93	-7.67	2	4	0	59	253.733	3	↓ MOL2 SDF SMILES Flexibase

61487249

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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)	1.81	6.42	-6.08	1	4	0	45	312.211	4	↓ MOL2 SDF SMILES Flexibase

61487250

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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)	2.19	7.23	-5.94	1	4	0	45	326.238	5	↓ MOL2 SDF SMILES Flexibase

61487251

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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)	2.69	8	-5.72	1	4	0	45	340.265	6	↓ MOL2 SDF SMILES Flexibase

61487272

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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)	1.89	6.98	-7.06	1	4	0	45	281.787	5	↓ MOL2 SDF SMILES Flexibase

61487273

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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)	2.40	7.74	-6.93	1	4	0	45	295.814	6	↓ MOL2 SDF SMILES Flexibase

61487294

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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)	0.24	4.5	-9.58	3	5	0	71	234.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	4.98	-33.45	4	5	1	72	235.311	4	↓ MOL2 SDF SMILES Flexibase

61487295

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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)	0.30	4.26	-12.02	3	5	0	71	234.303	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	4.75	-34.56	4	5	1	72	235.311	4	↓ MOL2 SDF SMILES Flexibase

61487297

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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)	0.90	4.82	-8.81	3	5	0	71	268.748	4	↓ MOL2 SDF SMILES Flexibase

61487304

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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)	1.20	5.1	-6.84	3	5	0	71	313.199	4	↓ MOL2 SDF SMILES Flexibase

49422601

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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)	-0.17	0.74	-10.5	3	5	0	85	233.271	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2905
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 = 2905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2905&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": "2905"        

    });
</script>

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