ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41651326

Analogs

12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-(p-tolylmethyl)-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-4-methyl-8-(p-tolylmethyl)-…

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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)	3.90	9.47	-10.86	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41651336

Analogs

12442669
13691429

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(2-chlorophenyl)methyl]-…

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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)	4.08	9.42	-12.1	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase

41651345

Analogs

12442669
12442667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(4-fluorophenyl)methyl]-…

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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)	3.62	8.88	-11.97	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase

41651350

Analogs

12442669
13691429

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(4-chlorophenyl)methyl]-…

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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)	4.13	9.33	-11.29	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase

41651356

Analogs

12442669
12442667

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benz (2Z)-8-[(3,4-dimethoxyphenyl)met…

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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)	3.10	8	-14.7	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase

41651378

Analogs

12442669
13691429

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(2,4-dichlorophenyl)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)	4.74	9.93	-12.13	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase

41651381

Analogs

12442669
20646585

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(3,4-dichlorophenyl)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)	4.74	9.78	-11.65	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase

41651397

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1S)-1-phenylethyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-4-methyl-8-[(1S)-1-phenylet…

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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)	4.01	9.86	-9.99	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41651403

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1R)-1-phenylethyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-4-methyl-8-[(1R)-1-phenylet…

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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)	4.01	9.7	-11.31	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41651460

Analogs

12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-benzyl-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-benzyl-4-methyl-2-(2-pyri…

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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)	3.45	8.81	-10.9	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41651516

Analogs

12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(4-methoxyphenyl)methyl]…

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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)	3.51	8.1	-12.55	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase

41651529

Analogs

12442669

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-4-methyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(2-methoxyphenyl)methyl]…

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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)	3.46	8.23	-12.51	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	11.11	-42	1	6	1	66	415.469	4	↓ MOL2 SDF SMILES Flexibase

41662739

Analogs

9423749
13692664

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(p-tolylmethyl)-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-(p-tolylmethyl)-2-(2-pyri…

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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)	3.52	8.83	-10.92	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41662753

Analogs

20648504
13691429
20646585

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(2-chlorophenyl)methyl]-…

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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)	3.71	8.8	-12.1	0	5	0	56	404.853	3	↓ MOL2 SDF SMILES Flexibase

41662769

Analogs

8993096

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(4-fluorophenyl)methyl]-…

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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)	3.24	8.22	-11.96	0	5	0	56	388.398	3	↓ MOL2 SDF SMILES Flexibase

41662776

Analogs

20646585
9422808
13691429

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(4-chlorophenyl)methyl]-…

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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)	3.75	8.67	-11.36	0	5	0	56	404.853	3	↓ MOL2 SDF SMILES Flexibase

41662785

Analogs

13688447
13692358

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-8-[(3,4-dimethoxyphenyl)met…

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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)	2.72	7.33	-15.21	0	7	0	74	430.46	5	↓ MOL2 SDF SMILES Flexibase

41662812

Analogs

20648504
13691429
20646585

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(2,4-dichlorophenyl)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)	4.36	9.28	-12.25	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase

41662819

Analogs

20646585
9422808
13691429

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(3,4-dichlorophenyl)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)	4.36	9.12	-11.73	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase

41662838

Analogs

13692664
9423749
9422600

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1S)-1-phenylethyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(1S)-1-phenylethyl]-2-(2…

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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)	3.63	9.2	-9.94	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41662845

Analogs

13692664
9423749
9422600

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1R)-1-phenylethyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(1R)-1-phenylethyl]-2-(2…

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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)	3.63	9.06	-11.25	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41662909

Analogs

9423749
13692664

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-benzyl-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-benzyl-2-(2-pyridylmethyl…

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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)	3.08	8.16	-10.86	0	5	0	56	370.408	3	↓ MOL2 SDF SMILES Flexibase

41662971

Analogs

9423749
13692664

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(4-methoxyphenyl)methyl]…

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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	7.45	-12.52	0	6	0	65	400.434	4	↓ MOL2 SDF SMILES Flexibase

41662981

Analogs

9423749
13692664

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-2-(2-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(2-methoxyphenyl)methyl]…

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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)	3.08	7.62	-12.51	0	6	0	65	400.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	10.5	-42.24	1	6	1	66	401.442	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562016
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 = 562016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562016&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": "562016"        

    });
</script>

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