ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20896450

Analogs

20896453
20896456
20896459
20896473
20896476

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-(2-phenoxyethoxy)phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-(2-phenoxy…

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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	8.78	-19.77	1	7	0	80	399.472	7	↓ MOL2 SDF SMILES Flexibase

20896453

Analogs

20896456
20896459
20896473
20896476
20896517

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-(2-phenoxyethoxy)phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-(2-phenoxy…

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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)	2.40	8.8	-19.12	1	7	0	80	399.472	7	↓ MOL2 SDF SMILES Flexibase

20896456

Analogs

20896459
20896462
20896465
20896473
20896476

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(4-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(4-meth…

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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)	2.85	9.43	-19.88	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896459

Analogs

20896462
20896465
20896473
20896476
20896456

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(4-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(4-meth…

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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)	2.85	9.45	-19.21	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896462

Analogs

20896465
20896456
20896459

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(3,4-di…

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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)	3.23	10.1	-20.17	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896465

Analogs

20896456
20896459
20896462

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(3,4-di…

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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)	3.23	10.13	-19.54	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896468

Analogs

20896471

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(2-isopropyl-5-methyl-phenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]aceta N-[(5S)-4-acetyl-5-[3-[2-(2-isop…

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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)	3.82	11.49	-19.04	1	7	0	80	455.58	8	↓ MOL2 SDF SMILES Flexibase

20896471

Analogs

20896468

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(2-isopropyl-5-methyl-phenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]aceta N-[(5R)-4-acetyl-5-[3-[2-(2-isop…

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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)	3.82	11.47	-19.6	1	7	0	80	455.58	8	↓ MOL2 SDF SMILES Flexibase

20896473

Analogs

20896476
20896517
20896520
20896529
20896532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(3-meth…

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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	9.43	-20.03	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896476

Analogs

20896517
20896520
20896529
20896532
20896450

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(3-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)	2.83	9.45	-19.37	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896479

Analogs

20896482
20896506
20896509
20896512
20896514

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(2-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(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)	2.81	9.48	-19.69	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896482

Analogs

20896506
20896509
20896512
20896514
20896479

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(2-methylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(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)	2.81	9.5	-19.1	1	7	0	80	413.499	7	↓ MOL2 SDF SMILES Flexibase

20896484

Analogs

20896487

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(3-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)	2.44	8.12	-21.24	1	8	0	89	429.498	8	↓ MOL2 SDF SMILES Flexibase

20896487

Analogs

20896484

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(3-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)	2.44	8.1	-22.24	1	8	0	89	429.498	8	↓ MOL2 SDF SMILES Flexibase

20896506

Analogs

20896509
20896512
20896514
20896524
20896526

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(2,6-di…

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)	3.21	10.28	-19.16	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896509

Analogs

20896512
20896514
20896524
20896526
20896479

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(2,6-di…

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)	3.21	10.3	-18.59	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896512

Analogs

20896514
20896479
20896482
20896506
20896509

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(2,5-di…

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)	3.23	10.19	-19.74	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896514

Analogs

20896479
20896482
20896506
20896509
20896512

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(2,5-di…

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)	3.23	10.21	-19.15	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896517

Analogs

20896520
20896450
20896453
20896473
20896476

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(3,5-di…

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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)	3.23	10.08	-20.14	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896520

Analogs

20896450
20896453
20896473
20896476
20896517

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(3,5-di…

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)	3.23	10.11	-19.41	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896524

Analogs

20896526
20896506
20896509

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(2,4-di…

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)	3.23	10.14	-19.66	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896526

Analogs

20896506
20896509
20896524

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(2,4-di…

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)	3.23	10.16	-19.19	1	7	0	80	427.526	7	↓ MOL2 SDF SMILES Flexibase

20896529

Analogs

20896532
20896450
20896453
20896473
20896476

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-4-acetyl-5-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5S)-4-acetyl-5-[3-[2-(4-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)	2.46	8.11	-20.24	1	8	0	89	429.498	8	↓ MOL2 SDF SMILES Flexibase

20896532

Analogs

20896450
20896453
20896473
20896476
20896529

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-4-acetyl-5-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-5H-1,3,4-thiadiazol-2-yl]acetamide N-[(5R)-4-acetyl-5-[3-[2-(4-meth…

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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	8.08	-20.89	1	8	0	89	429.498	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80126
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 = 80126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80126&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": "80126"        

    });
</script>

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