ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54654781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methanamine N-methyl-1-[1-(tetrahydropyran-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)	3.30	6.11	-41.06	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

54654880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]ethanamine N-[[1-(tetrahydropyran-4-ylmethy…

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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)	3.32	6.97	-39.95	2	2	1	26	240.411	5	↓ MOL2 SDF SMILES Flexibase

54654934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]propan-1-amine N-[[1-(tetrahydropyran-4-ylmethy…

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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)	3.83	7.72	-40.86	2	2	1	26	254.438	6	↓ MOL2 SDF SMILES Flexibase

54654990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]propan-2-amine N-[[1-(tetrahydropyran-4-ylmethy…

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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)	3.97	7.5	-38.51	2	2	1	26	254.438	5	↓ MOL2 SDF SMILES Flexibase

54655118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]propan-2-amine 2-methyl-N-[[1-(tetrahydropyran-…

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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)	4.48	7.91	-36.76	2	2	1	26	268.465	5	↓ MOL2 SDF SMILES Flexibase

54655160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]propan-1-amine 2-methyl-N-[[1-(tetrahydropyran-…

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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)	4.07	8.4	-40.68	2	2	1	26	268.465	6	↓ MOL2 SDF SMILES Flexibase

54655243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[1-(tetrahydropyran-4-ylmethyl)cyclohexyl]methyl]ethanamine 2-methoxy-N-[[1-(tetrahydropyran…

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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)	2.93	6.1	-39.78	2	3	1	35	270.437	7	↓ MOL2 SDF SMILES Flexibase

54657631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-tert-butyl-1-(tetrahydropyran-4-ylmethyl)cyclohexyl]-N-methyl-methanamine 1-[4-tert-butyl-1-(tetrahydropyr…

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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)	4.39	8.23	-42.62	2	2	1	26	282.492	5	↓ MOL2 SDF SMILES Flexibase

68890777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclohexyl(tetrahydropyran-4-yl)methanol (S)-cyclohexyl(tetrahydropyran-4…

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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)	2.71	3.87	-2.79	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

68890778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclohexyl(tetrahydropyran-4-yl)methanol (R)-cyclohexyl(tetrahydropyran-4…

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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)	2.71	3.87	-2.8	1	2	0	29	198.306	2	↓ MOL2 SDF SMILES Flexibase

68957059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclohexyl(tetrahydropyran-4-yl)methanamine (S)-cyclohexyl(tetrahydropyran-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)	2.22	4.26	-45.18	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

68957061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclohexyl(tetrahydropyran-4-yl)methanamine (R)-cyclohexyl(tetrahydropyran-4…

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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)	2.22	4.25	-45.22	3	2	1	37	198.33	2	↓ MOL2 SDF SMILES Flexibase

68957307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclohexyl-N-methyl-1-tetrahydropyran-4-yl-methanamine (1S)-1-cyclohexyl-N-methyl-1-tet…

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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)	3.13	5.93	-38.92	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

68957310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclohexyl-N-methyl-1-tetrahydropyran-4-yl-methanamine (1R)-1-cyclohexyl-N-methyl-1-tet…

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)	3.13	5.47	-41	2	2	1	26	212.357	3	↓ MOL2 SDF SMILES Flexibase

68957313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-cyclohexyl(tetrahydropyran-4-yl)methyl]ethanamine N-[(S)-cyclohexyl(tetrahydropyra…

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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)	3.51	6.4	-38.78	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

68957316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-cyclohexyl(tetrahydropyran-4-yl)methyl]ethanamine N-[(R)-cyclohexyl(tetrahydropyra…

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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)	3.51	6.31	-39.36	2	2	1	26	226.384	4	↓ MOL2 SDF SMILES Flexibase

68957652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(1S,3R)-3-methylcyclohexyl]-tetrahydropyran-4-yl-methanamine (S)-[(1S,3R)-3-methylcyclohexyl]…

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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)	2.23	4.87	-45.68	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(1S,3S)-3-methylcyclohexyl]-tetrahydropyran-4-yl-methanamine (S)-[(1S,3S)-3-methylcyclohexyl]…

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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)	2.23	4.66	-45.76	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(1R,3R)-3-methylcyclohexyl]-tetrahydropyran-4-yl-methanamine (S)-[(1R,3R)-3-methylcyclohexyl]…

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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)	2.23	4.63	-45.84	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(1R,3S)-3-methylcyclohexyl]-tetrahydropyran-4-yl-methanamine (S)-[(1R,3S)-3-methylcyclohexyl]…

Find On: PubMed — Wikipedia — Google

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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)	2.23	4.85	-45.72	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-[(1S,3R)-3-methylcyclohexyl]-1-tetrahydropyran-4-yl-methanamine (1S)-N-methyl-1-[(1S,3R)-3-methy…

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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)	3.14	6.31	-39.35	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

68957668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-[(1S,3S)-3-methylcyclohexyl]-1-tetrahydropyran-4-yl-methanamine (1S)-N-methyl-1-[(1S,3S)-3-methy…

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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)	3.14	5.87	-41.12	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

68957672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-[(1R,3R)-3-methylcyclohexyl]-1-tetrahydropyran-4-yl-methanamine (1S)-N-methyl-1-[(1R,3R)-3-methy…

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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)	3.14	5.86	-41.02	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

68957675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-[(1R,3S)-3-methylcyclohexyl]-1-tetrahydropyran-4-yl-methanamine (1S)-N-methyl-1-[(1R,3S)-3-methy…

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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)	3.14	6.09	-41.01	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

68957678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-methylcyclohexyl)-tetrahydropyran-4-yl-methanamine (S)-(4-methylcyclohexyl)-tetrahy…

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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)	1.99	4.66	-46.2	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-methylcyclohexyl)-tetrahydropyran-4-yl-methanamine (R)-(4-methylcyclohexyl)-tetrahy…

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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)	1.99	4.66	-44.51	3	2	1	37	212.357	2	↓ MOL2 SDF SMILES Flexibase

68957683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(4-methylcyclohexyl)-1-tetrahydropyran-4-yl-methanamine (1S)-N-methyl-1-(4-methylcyclohe…

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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)	2.90	6.09	-40.93	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

68957686

Analogs

42402209
42402213
42402217
42402206

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(4-methylcyclohexyl)-1-tetrahydropyran-4-yl-methanamine (1R)-N-methyl-1-(4-methylcyclohe…

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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)	2.90	6.36	-40.25	2	2	1	26	226.384	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 132644
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 = 132644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=132644&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": "132644"        

    });
</script>

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