ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

42255289

Analogs

42255372
42255380
42255427

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dimethyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,8-dimethyl-2,2-dioxo-3,4-dihyd…

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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)	2.34	5.44	-63.91	0	5	-1	87	304.347	1	↓ MOL2 SDF SMILES Flexibase

42255297

Analogs

42255396

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 2,2-dioxo-3,4-dihydro-1H-thiopyr…

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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)	1.54	3.97	-61.95	0	5	-1	87	276.293	1	↓ MOL2 SDF SMILES Flexibase

42255308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-bromo-2,2-dioxo-3,4-dihydro-1H…

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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	4.57	-59.14	0	5	-1	87	355.189	1	↓ MOL2 SDF SMILES Flexibase

42255316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dichloro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,8-dichloro-2,2-dioxo-3,4-dihyd…

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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)	2.80	5.07	-54.15	0	5	-1	87	345.183	1	↓ MOL2 SDF SMILES Flexibase

42255324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-chloro-2,2-dioxo-3,4-dihydro-1…

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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)	2.20	4.46	-59.77	0	5	-1	87	310.738	1	↓ MOL2 SDF SMILES Flexibase

42255332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-dibromo-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,8-dibromo-2,2-dioxo-3,4-dihydr…

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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)	3.06	5.3	-53.77	0	5	-1	87	434.085	1	↓ MOL2 SDF SMILES Flexibase

42255340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6-bromo-8-fluoro-2,2-dioxo-3,4-d…

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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)	1.45	4.76	-55.08	0	5	-1	87	373.179	1	↓ MOL2 SDF SMILES Flexibase

42255348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-fluoro-2,2-dioxo-3,4-dihydro-1…

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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)	0.71	4.03	-61.41	0	5	-1	87	294.283	1	↓ MOL2 SDF SMILES Flexibase

42255356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6-bromo-2,2-dioxo-3,4-dihydro-1H…

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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)	2.30	4.69	-57.12	0	5	-1	87	355.189	1	↓ MOL2 SDF SMILES Flexibase

42255364

Analogs

42255427

Draw Identity 99% 90% 80% 70%

Popular Name: 7,9-dimethyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 7,9-dimethyl-2,2-dioxo-3,4-dihyd…

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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)	2.34	5.03	-59.29	0	5	-1	87	304.347	1	↓ MOL2 SDF SMILES Flexibase

42255372

Analogs

42255380
42255427
42255289

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6-methyl-2,2-dioxo-3,4-dihydro-1…

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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)	1.94	4.79	-62.62	0	5	-1	87	290.32	1	↓ MOL2 SDF SMILES Flexibase

42255380

Analogs

42255427
42255289
42255372

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,7-dimethyl-2,2-dioxo-3,4-dihyd…

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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)	2.34	5.34	-62.91	0	5	-1	87	304.347	1	↓ MOL2 SDF SMILES Flexibase

42255388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methoxy-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-methoxy-2,2-dioxo-3,4-dihydro-…

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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)	1.57	3.27	-67.55	0	6	-1	96	306.319	2	↓ MOL2 SDF SMILES Flexibase

42255396

Analogs

42255297

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-methyl-2,2-dioxo-3,4-dihydro-1…

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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)	1.97	4.62	-63.19	0	5	-1	87	290.32	1	↓ MOL2 SDF SMILES Flexibase

42255404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-ethyl-2,2-dioxo-3,4-dihydro-1H…

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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)	2.43	5.38	-63.48	0	5	-1	87	304.347	2	↓ MOL2 SDF SMILES Flexibase

42255412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-bromo-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 9-bromo-2,2-dioxo-3,4-dihydro-1H…

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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)	2.30	4.35	-60.49	0	5	-1	87	355.189	1	↓ MOL2 SDF SMILES Flexibase

42255419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 7-bromo-2,2-dioxo-3,4-dihydro-1H…

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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	4.58	-55.75	0	5	-1	87	355.189	1	↓ MOL2 SDF SMILES Flexibase

42255427

Analogs

42255289
42255364
42255372
42255380

Draw Identity 99% 90% 80% 70%

Popular Name: 6,9-dimethyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,9-dimethyl-2,2-dioxo-3,4-dihyd…

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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)	2.34	5.19	-60.17	0	5	-1	87	304.347	1	↓ MOL2 SDF SMILES Flexibase

42255435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6-chloro-2,2-dioxo-3,4-dihydro-1…

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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)	2.17	4.56	-57.25	0	5	-1	87	310.738	1	↓ MOL2 SDF SMILES Flexibase

42255443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,8-difluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,8-difluoro-2,2-dioxo-3,4-dihyd…

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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)	0.80	4.16	-54.3	0	5	-1	87	312.273	1	↓ MOL2 SDF SMILES Flexibase

42255451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dichloro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6,7-dichloro-2,2-dioxo-3,4-dihyd…

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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)	2.80	5.03	-52.39	0	5	-1	87	345.183	1	↓ MOL2 SDF SMILES Flexibase

42255459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-8-methyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 6-fluoro-8-methyl-2,2-dioxo-3,4-…

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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)	2.06	4.7	-57.77	0	5	-1	87	308.31	1	↓ MOL2 SDF SMILES Flexibase

42255467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-6-methyl-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 8-bromo-6-methyl-2,2-dioxo-3,4-d…

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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)	2.70	5.4	-59.81	0	5	-1	87	369.216	1	↓ MOL2 SDF SMILES Flexibase

42255475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-chloro-6-fluoro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 9-chloro-6-fluoro-2,2-dioxo-3,4-…

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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)	2.29	4.38	-56.89	0	5	-1	87	328.728	1	↓ MOL2 SDF SMILES Flexibase

42255483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methoxy-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 7-methoxy-2,2-dioxo-3,4-dihydro-…

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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)	1.57	3.27	-58.45	0	6	-1	96	306.319	2	↓ MOL2 SDF SMILES Flexibase

42255491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2,2-dioxo-3,4-dihydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic 7-chloro-2,2-dioxo-3,4-dihydro-1…

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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)	2.20	4.48	-55.58	0	5	-1	87	310.738	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 616810
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 = 616810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=616810&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": "616810"        

    });
</script>

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