ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62859740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-(3-furylmethyl)-N-methyl-piperidine-3-carboxamide (3S)-3-ethyl-N-(3-furylmethyl)-N…

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Activity (Go SEA)

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	5.01	-47.72	2	4	1	50	251.35	4	↓ MOL2 SDF SMILES Flexibase

62859741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-(3-furylmethyl)-N-methyl-piperidine-3-carboxamide (3R)-3-ethyl-N-(3-furylmethyl)-N…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.14	-41.13	2	4	1	50	251.35	4	↓ MOL2 SDF SMILES Flexibase

62859742

Analogs

42448689
42448691

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-furylmethyl)-N,3-dimethyl-piperidine-3-carboxamide (3S)-N-(3-furylmethyl)-N,3-dimet…

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Activity (Go SEA)

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)	0.46	4.69	-34.23	2	4	1	50	237.323	3	↓ MOL2 SDF SMILES Flexibase

62859743

Analogs

42448689
42448691

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-furylmethyl)-N,3-dimethyl-piperidine-3-carboxamide (3R)-N-(3-furylmethyl)-N,3-dimet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.46	4.63	-35.53	2	4	1	50	237.323	3	↓ MOL2 SDF SMILES Flexibase

62859744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-furylmethyl)-N-methyl-3-propyl-piperidine-3-carboxamide (3S)-N-(3-furylmethyl)-N-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.35	5.77	-48	2	4	1	50	265.377	5	↓ MOL2 SDF SMILES Flexibase

62859745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-furylmethyl)-N-methyl-3-propyl-piperidine-3-carboxamide (3R)-N-(3-furylmethyl)-N-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.35	5.9	-41.29	2	4	1	50	265.377	5	↓ MOL2 SDF SMILES Flexibase

62859746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-N-methyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3S)-3-ethyl-N-methyl-N-[(2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.57	-48.42	2	4	1	50	265.377	4	↓ MOL2 SDF SMILES Flexibase

62859747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-N-methyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3R)-3-ethyl-N-methyl-N-[(2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.54	-42.81	2	4	1	50	265.377	4	↓ MOL2 SDF SMILES Flexibase

62859748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,3-dimethyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3R)-N,3-dimethyl-N-[(2-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.46	-34.67	2	4	1	50	251.35	3	↓ MOL2 SDF SMILES Flexibase

62859749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,3-dimethyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3S)-N,3-dimethyl-N-[(2-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.38	-35.91	2	4	1	50	251.35	3	↓ MOL2 SDF SMILES Flexibase

62859750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(2-methyl-3-furyl)methyl]-3-propyl-piperidine-3-carboxamide (3S)-N-methyl-N-[(2-methyl-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.57	6.34	-48.63	2	4	1	50	279.404	5	↓ MOL2 SDF SMILES Flexibase

62859751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(2-methyl-3-furyl)methyl]-3-propyl-piperidine-3-carboxamide (3R)-N-methyl-N-[(2-methyl-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.57	6.3	-42.97	2	4	1	50	279.404	5	↓ MOL2 SDF SMILES Flexibase

62860410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.88	5.9	-36.81	3	4	1	59	279.404	4	↓ MOL2 SDF SMILES Flexibase

62860411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.88	5.94	-36.16	3	4	1	59	279.404	4	↓ MOL2 SDF SMILES Flexibase

62860412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.88	5.88	-36.22	3	4	1	59	279.404	4	↓ MOL2 SDF SMILES Flexibase

62860413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-ethyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.88	5.93	-36.98	3	4	1	59	279.404	4	↓ MOL2 SDF SMILES Flexibase

62860414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-methyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.55	5.49	-35.69	3	4	1	59	265.377	3	↓ MOL2 SDF SMILES Flexibase

62860415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-methyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.55	5.5	-35.4	3	4	1	59	265.377	3	↓ MOL2 SDF SMILES Flexibase

62860416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-methyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.55	5.49	-35.32	3	4	1	59	265.377	3	↓ MOL2 SDF SMILES Flexibase

62860417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-methyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.55	5.5	-35.72	3	4	1	59	265.377	3	↓ MOL2 SDF SMILES Flexibase

62860418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.44	6.66	-37.2	3	4	1	59	293.431	5	↓ MOL2 SDF SMILES Flexibase

62860419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1S)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.44	6.7	-36.59	3	4	1	59	293.431	5	↓ MOL2 SDF SMILES Flexibase

62860420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-propyl-piperidine-3-carboxamide (3S)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.44	6.65	-36.6	3	4	1	59	293.431	5	↓ MOL2 SDF SMILES Flexibase

62860421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-3-propyl-piperidine-3-carboxamide (3R)-N-[(1R)-1-(2,5-dimethyl-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.44	6.7	-37.4	3	4	1	59	293.431	5	↓ MOL2 SDF SMILES Flexibase

42448689

Analogs

42448691
62859742
62859743

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-furylmethyl)-N-methyl-piperidine-3-carboxamide (3R)-N-(3-furylmethyl)-N-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.22	4.31	-43.32	2	4	1	50	223.296	3	↓ MOL2 SDF SMILES Flexibase

42448691

Analogs

62859742
62859743
42448689

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(3-furylmethyl)-N-methyl-piperidine-3-carboxamide (3S)-N-(3-furylmethyl)-N-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.22	4.24	-42.4	2	4	1	50	223.296	3	↓ MOL2 SDF SMILES Flexibase

42449852

Analogs

49253659
49253661

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3R)-N-methyl-N-[(2-methyl-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.44	5.08	-43.06	2	4	1	50	237.323	3	↓ MOL2 SDF SMILES Flexibase

42449854

Analogs

49253659
49253661

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(2-methyl-3-furyl)methyl]piperidine-3-carboxamide (3S)-N-methyl-N-[(2-methyl-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.44	5.3	-44.9	2	4	1	50	237.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 292794
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 = 292794 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=292794&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": "292794"        

    });
</script>

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