ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

748709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylcarbamoylamino)-2-piperidino-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-(ethylcarbamoylamino)-2-piperi…

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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)	2.33	5.88	-12.24	3	7	0	83	374.485	6	↓ MOL2 SDF SMILES Flexibase

748710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylcarbamoylamino)-2-piperidino-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-(ethylcarbamoylamino)-2-piperi…

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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)	2.33	-5.87	-14.27	3	7	0	82	374.485	6	↓ MOL2 SDF SMILES Flexibase

750424

Analogs

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Popular Name: 5-butyramido-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-butyramido-2-(4-methylpiperidi…

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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)	3.30	-3	-14.1	2	6	0	70	387.524	7	↓ MOL2 SDF SMILES Flexibase

750426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-butyramido-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-butyramido-2-(4-methylpiperidi…

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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)	3.30	-3.08	-13.01	2	6	0	70	387.524	7	↓ MOL2 SDF SMILES Flexibase

750428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-5-(pivaloylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-(4-methylpiperidino)-5-(pivalo…

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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)	3.56	-2.31	-13.59	2	6	0	70	401.551	6	↓ MOL2 SDF SMILES Flexibase

750430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-5-(pivaloylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-(4-methylpiperidino)-5-(pivalo…

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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)	3.56	-2.36	-13.08	2	6	0	70	401.551	6	↓ MOL2 SDF SMILES Flexibase

750463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(isobutyrylamino)-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-(isobutyrylamino)-2-(4-methylp…

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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)	2.98	-2.79	-13.74	2	6	0	70	387.524	6	↓ MOL2 SDF SMILES Flexibase

750466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(isobutyrylamino)-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-(isobutyrylamino)-2-(4-methylp…

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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)	2.98	-2.84	-13.32	2	6	0	70	387.524	6	↓ MOL2 SDF SMILES Flexibase

750484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetamido-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-acetamido-2-(4-methylpiperidin…

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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)	1.90	-3.21	-14.56	2	6	0	70	359.47	5	↓ MOL2 SDF SMILES Flexibase

750486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetamido-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-acetamido-2-(4-methylpiperidin…

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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)	1.90	-3.28	-14.15	2	6	0	70	359.47	5	↓ MOL2 SDF SMILES Flexibase

750508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,3-dimethylbutanoylamino)-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-(3,3-dimethylbutanoylamino)-2-…

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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)	3.84	-2.26	-12.82	2	6	0	70	415.578	7	↓ MOL2 SDF SMILES Flexibase

750510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,3-dimethylbutanoylamino)-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-(3,3-dimethylbutanoylamino)-2-…

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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)	3.84	-2.31	-12.34	2	6	0	70	415.578	7	↓ MOL2 SDF SMILES Flexibase

750528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-5-[[(3S)-3,5,5-trimethylhexanoyl]amino] 2-(4-methylpiperidino)-N-[[(2R)-…

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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)	4.85	11.33	-11.15	2	6	0	71	457.659	9	↓ MOL2 SDF SMILES Flexibase

750532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-5-[[(3R)-3,5,5-trimethylhexanoyl]amino] 2-(4-methylpiperidino)-N-[[(2R)-…

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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)	4.85	11.43	-11.16	2	6	0	71	457.659	9	↓ MOL2 SDF SMILES Flexibase

750537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-5-[[(3S)-3,5,5-trimethylhexanoyl]amino] 2-(4-methylpiperidino)-N-[[(2S)-…

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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)	4.85	11.31	-11.01	2	6	0	71	457.659	9	↓ MOL2 SDF SMILES Flexibase

750538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-5-[[(3R)-3,5,5-trimethylhexanoyl]amino] 2-(4-methylpiperidino)-N-[[(2S)-…

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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)	4.85	11.41	-11	2	6	0	71	457.659	9	↓ MOL2 SDF SMILES Flexibase

750675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-methoxyacetyl)amino]-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-[(2-methoxyacetyl)amino]-2-(4-…

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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)	1.85	-3.36	-17.38	2	7	0	79	389.496	7	↓ MOL2 SDF SMILES Flexibase

750677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-methoxyacetyl)amino]-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-[(2-methoxyacetyl)amino]-2-(4-…

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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)	1.85	-3.41	-16.78	2	7	0	79	389.496	7	↓ MOL2 SDF SMILES Flexibase

750682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzam 5-[[(2R)-2-chloropropanoyl]amino…

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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)	2.83	-3.37	-14.25	2	6	0	70	407.942	6	↓ MOL2 SDF SMILES Flexibase

750683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzam 5-[[(2S)-2-chloropropanoyl]amino…

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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)	2.83	-3.38	-14.25	2	6	0	70	407.942	6	↓ MOL2 SDF SMILES Flexibase

750684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzam 5-[[(2R)-2-chloropropanoyl]amino…

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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)	2.83	-3.43	-13.49	2	6	0	70	407.942	6	↓ MOL2 SDF SMILES Flexibase

750685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzam 5-[[(2S)-2-chloropropanoyl]amino…

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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)	2.83	-3.47	-14.33	2	6	0	70	407.942	6	↓ MOL2 SDF SMILES Flexibase

20893167

Analogs

20893170
735669
735671
735767

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(1-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-nitro-2-(1-piperidyl)-N-[[(2S)…

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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	7.15	-9.59	1	7	0	87	333.388	5	↓ MOL2 SDF SMILES Flexibase

20893170

Analogs

735669
735671
735767

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(1-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-nitro-2-(1-piperidyl)-N-[[(2R)…

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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	7.18	-9.49	1	7	0	87	333.388	5	↓ MOL2 SDF SMILES Flexibase

65165710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetamido-2-(1-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 4-acetamido-2-(1-piperidyl)-N-[[…

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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)	1.66	6.37	-12.43	2	6	0	71	345.443	5	↓ MOL2 SDF SMILES Flexibase

65165712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetamido-2-(1-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 4-acetamido-2-(1-piperidyl)-N-[[…

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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)	1.66	6.4	-12.07	2	6	0	71	345.443	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 822
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 = 822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=822&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": "822"        

    });
</script>

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