ZINC 12

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ZINC Item

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52507351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-[[methyl-[[(2S)-te…

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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)	1.36	6.27	-102.32	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[3-[[methyl-[[(2R)-te…

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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)	1.36	6.86	-108.14	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52507355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[methyl-[[(2S)-tetrahydro…

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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)	1.74	7.13	-102.11	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[3-[[methyl-[[(2R)-tetrahydro…

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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)	1.74	7.71	-107.92	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52507358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[methyl-[[(2S)-tetrahydro…

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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)	2.24	7.88	-103.79	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[methyl-[[(2R)-tetrahydro…

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)	2.24	8.47	-109.94	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52507363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[methyl-[[(2S)-tetrahydro…

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)	2.04	7.65	-101.19	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[methyl-[[(2R)-tetrahydro…

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)	2.04	8.25	-107.4	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507369

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(aminomethyl)-3-furyl]-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]methanamine 1-[2-(aminomethyl)-3-furyl]-N-me…

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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)	0.99	4.46	-108.35	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52507371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(aminomethyl)-3-furyl]-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]methanamine 1-[2-(aminomethyl)-3-furyl]-N-me…

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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)	0.99	4.98	-114.51	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52507446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine [5-methyl-4-[[methyl-[[(2S)-tetr…

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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)	1.21	5.32	-95.58	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase

52507449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine [5-methyl-4-[[methyl-[[(2R)-tetr…

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)	1.21	5.37	-93.03	4	4	2	54	254.374	5	↓ MOL2 SDF SMILES Flexibase

52507672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-methyl-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[[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)	1.59	7.19	-90.74	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

52507674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-methyl-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[[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)	1.59	7.22	-90.6	3	4	2	43	268.401	6	↓ MOL2 SDF SMILES Flexibase

52507676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[[methyl-[[(2S)-t…

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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)	1.96	8.04	-90.42	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[[methyl-[[(2R)-t…

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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)	1.96	8.06	-90.32	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52507684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami N-[[5-methyl-4-[[methyl-[[(2S)-t…

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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)	2.46	8.79	-91.99	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami N-[[5-methyl-4-[[methyl-[[(2R)-t…

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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)	2.46	8.82	-91.85	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami N-[[5-methyl-4-[[methyl-[[(2S)-t…

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)	2.26	8.57	-89.89	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami N-[[5-methyl-4-[[methyl-[[(2R)-t…

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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)	2.26	8.59	-89.74	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami 2-methyl-N-[[3-[[methyl-[[(2S)-t…

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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)	2.49	8.57	-104.9	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-1-ami 2-methyl-N-[[3-[[methyl-[[(2R)-t…

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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)	2.49	9.17	-111.27	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52507739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami 2-methyl-N-[[3-[[methyl-[[(2S)-t…

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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)	2.55	8.46	-104.4	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52507743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]-2-furyl]methyl]propan-2-ami 2-methyl-N-[[3-[[methyl-[[(2R)-t…

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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)	2.55	8.66	-104.72	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

42464641

Analogs

36770279
36770280

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]furan-2-carboxylic 3-[[methyl-[[(2S)-tetrahydropyra…

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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)	1.38	7.3	-46.02	1	5	0	67	253.298	5	↓ MOL2 SDF SMILES Flexibase

42464643

Analogs

36770279
36770280

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]methyl]furan-2-carboxylic 3-[[methyl-[[(2R)-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)	1.38	7.52	-45.72	1	5	0	67	253.298	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 247055
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 = 247055 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=247055&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": "247055"        

    });
</script>

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