ZINC 12

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53336841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2R)-2-[[(2S)-tetrahydrofuran…

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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	5.96	-44.71	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

53336843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2S)-2-[[(2S)-tetrahydrofuran…

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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	6.32	-46.01	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

53336846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2R)-2-[[(2S)-tetrahydrofuran…

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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	5.92	-43.95	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

53336850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2S)-2-[[(2S)-tetrahydrofuran…

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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	5.95	-43.81	3	2	1	37	232.347	2	↓ MOL2 SDF SMILES Flexibase

53336853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2R)-N-methyl-2-[[(2S)-tetrah…

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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)	3.21	7.53	-39.17	2	2	1	26	246.374	3	↓ MOL2 SDF SMILES Flexibase

53336857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2R)-N-methyl-2-[[(2S)-tetrah…

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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)	3.21	7.4	-38.65	2	2	1	26	246.374	3	↓ MOL2 SDF SMILES Flexibase

53336860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2S)-N-methyl-2-[[(2S)-tetrah…

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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)	3.21	7.78	-40.54	2	2	1	26	246.374	3	↓ MOL2 SDF SMILES Flexibase

53336863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2S)-N-methyl-2-[[(2S)-tetrah…

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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)	3.21	7.52	-38.2	2	2	1	26	246.374	3	↓ MOL2 SDF SMILES Flexibase

53336866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2R)-N-ethyl-2-[[(2S)-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)	3.58	8.35	-37.23	2	2	1	26	260.401	4	↓ MOL2 SDF SMILES Flexibase

53336870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2R)-N-ethyl-2-[[(2S)-tetrahy…

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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)	3.58	8.21	-36.63	2	2	1	26	260.401	4	↓ MOL2 SDF SMILES Flexibase

53336874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2S)-N-ethyl-2-[[(2S)-tetrahy…

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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)	3.58	8.6	-38.39	2	2	1	26	260.401	4	↓ MOL2 SDF SMILES Flexibase

53336878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-ethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2S)-N-ethyl-2-[[(2S)-tetrahy…

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)	3.58	8.35	-36.1	2	2	1	26	260.401	4	↓ MOL2 SDF SMILES Flexibase

53336881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2R)-N-propyl-2-[[(2S)-tetrah…

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)	4.08	9.1	-37.76	2	2	1	26	274.428	5	↓ MOL2 SDF SMILES Flexibase

53336884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2R)-N-propyl-2-[[(2S)-tetrah…

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)	4.08	8.97	-37.47	2	2	1	26	274.428	5	↓ MOL2 SDF SMILES Flexibase

53336887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1S,2S)-N-propyl-2-[[(2S)-tetrah…

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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)	4.08	9.36	-39.26	2	2	1	26	274.428	5	↓ MOL2 SDF SMILES Flexibase

53336890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-propyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-amine (1R,2S)-N-propyl-2-[[(2S)-tetrah…

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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)	4.08	9.1	-36.6	2	2	1	26	274.428	5	↓ MOL2 SDF SMILES Flexibase

53338691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-ol (1S,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.65	5.39	-4.22	1	2	0	29	232.323	2	↓ MOL2 SDF SMILES Flexibase

53338694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-ol (1S,2S)-2-[[(2S)-tetrahydrofuran…

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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)	2.65	5.88	-5.48	1	2	0	29	232.323	2	↓ MOL2 SDF SMILES Flexibase

53338698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-ol (1R,2R)-2-[[(2S)-tetrahydrofuran…

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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)	2.65	5.48	-5.89	1	2	0	29	232.323	2	↓ MOL2 SDF SMILES Flexibase

53338700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]tetralin-1-ol (1R,2S)-2-[[(2S)-tetrahydrofuran…

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)	2.65	5.42	-4.28	1	2	0	29	232.323	2	↓ MOL2 SDF SMILES Flexibase

53338926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2R)-1-chlorotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1S,2R)-1-chlorotetrali…

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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)	4.03	9.36	-3.42	0	1	0	9	250.769	2	↓ MOL2 SDF SMILES Flexibase

53338929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2S)-1-chlorotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1S,2S)-1-chlorotetrali…

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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)	4.03	9.35	-2.55	0	1	0	9	250.769	2	↓ MOL2 SDF SMILES Flexibase

53338933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2R)-1-chlorotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1R,2R)-1-chlorotetrali…

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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)	4.03	8.96	-4.18	0	1	0	9	250.769	2	↓ MOL2 SDF SMILES Flexibase

53338935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2S)-1-chlorotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1R,2S)-1-chlorotetrali…

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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)	4.03	8.92	-3.1	0	1	0	9	250.769	2	↓ MOL2 SDF SMILES Flexibase

53339108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2R)-1-bromotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1S,2R)-1-bromotetralin…

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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)	4.16	9.47	-3.12	0	1	0	9	295.22	2	↓ MOL2 SDF SMILES Flexibase

53339112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,2S)-1-bromotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1S,2S)-1-bromotetralin…

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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)	4.16	9.43	-2.4	0	1	0	9	295.22	2	↓ MOL2 SDF SMILES Flexibase

53339113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2R)-1-bromotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1R,2R)-1-bromotetralin…

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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)	4.16	9.04	-3.89	0	1	0	9	295.22	2	↓ MOL2 SDF SMILES Flexibase

53339117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,2S)-1-bromotetralin-2-yl]methyl]tetrahydrofuran (2S)-2-[[(1R,2S)-1-bromotetralin…

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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)	4.16	9	-2.96	0	1	0	9	295.22	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45212
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 = 45212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45212&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": "45212"        

    });
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