ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41649273

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-4-methyl-2-[(E)-3-phenylpro…

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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)	5.83	12.15	-9.47	0	4	0	43	423.512	4	↓ MOL2 SDF SMILES Flexibase

41649284

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3 (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)	6.01	12.09	-10.49	0	4	0	43	443.93	4	↓ MOL2 SDF SMILES Flexibase

41649294

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3 (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)	5.54	11.54	-10.66	0	4	0	43	427.475	4	↓ MOL2 SDF SMILES Flexibase

41649299

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3 (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)	6.06	12	-9.98	0	4	0	43	443.93	4	↓ MOL2 SDF SMILES Flexibase

41649304

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f (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)	5.03	10.66	-13.4	0	6	0	61	469.537	6	↓ MOL2 SDF SMILES Flexibase

41649323

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f] (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)	6.66	12.6	-10.73	0	4	0	43	478.375	4	↓ MOL2 SDF SMILES Flexibase

41649328

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f] (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)	6.66	12.45	-10.48	0	4	0	43	478.375	4	↓ MOL2 SDF SMILES Flexibase

41649343

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1S)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]ben (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)	5.94	12.53	-8.52	0	4	0	43	423.512	4	↓ MOL2 SDF SMILES Flexibase

41649347

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]ben (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)	5.94	12.37	-9.57	0	4	0	43	423.512	4	↓ MOL2 SDF SMILES Flexibase

41649396

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

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

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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)	5.38	11.48	-9.41	0	4	0	43	409.485	4	↓ MOL2 SDF SMILES Flexibase

41649448

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1, (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)	5.44	10.77	-11.13	0	5	0	52	439.511	5	↓ MOL2 SDF SMILES Flexibase

41649457

Analogs

12442669
12442578

Draw Identity 99% 90% 80% 70%

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

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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)	5.39	10.91	-10.83	0	5	0	52	439.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.39	13.8	-43.78	1	5	1	53	440.519	5	↓ MOL2 SDF SMILES Flexibase

41660346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(E)-3-phenylprop-2-enylidene]-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-2-[(E)-3-phenylprop-2-enyli…

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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)	5.45	11.46	-10.18	0	4	0	43	409.485	4	↓ MOL2 SDF SMILES Flexibase

41660358

Analogs

20648504
8993000
9422808

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(2-chlorophenyl)methyl]-…

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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)	5.63	11.45	-10.5	0	4	0	43	429.903	4	↓ MOL2 SDF SMILES Flexibase

41660368

Analogs

12442516
8993096

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(4-fluorophenyl)methyl]-…

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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)	5.17	10.91	-10.79	0	4	0	43	413.448	4	↓ MOL2 SDF SMILES Flexibase

41660372

Analogs

9422808
20623366
8993000

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (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)	5.68	11.36	-10.08	0	4	0	43	429.903	4	↓ MOL2 SDF SMILES Flexibase

41660378

Analogs

13728375
13691560

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]ben (2Z)-8-[(3,4-dimethoxyphenyl)met…

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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)	4.65	10.01	-13.88	0	6	0	61	455.51	6	↓ MOL2 SDF SMILES Flexibase

41660402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benz (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)	6.29	11.96	-10.81	0	4	0	43	464.348	4	↓ MOL2 SDF SMILES Flexibase

41660408

Analogs

9422808
8993000
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benz (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)	6.29	11.81	-10.65	0	4	0	43	464.348	4	↓ MOL2 SDF SMILES Flexibase

41660426

Analogs

12442504
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[(1S)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2E)-8-[(1S)-1-phenylethyl]-2-[(…

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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)	5.56	11.84	-9.23	0	4	0	43	409.485	4	↓ MOL2 SDF SMILES Flexibase

41660432

Analogs

12442504
20623366

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2E)-8-[(1R)-1-phenylethyl]-2-[(…

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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)	5.56	11.68	-10.11	0	4	0	43	409.485	4	↓ MOL2 SDF SMILES Flexibase

41660492

Analogs

20623366
12442616
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-benzyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-8-benzyl-2-[(E)-3-phenylpro…

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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)	5.00	10.78	-10.11	0	4	0	43	395.458	4	↓ MOL2 SDF SMILES Flexibase

41660553

Analogs

20623366
12442616
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (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)	5.06	10.11	-11.2	0	5	0	52	425.484	5	↓ MOL2 SDF SMILES Flexibase

41660565

Analogs

20623366
12442616
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (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)	5.01	10.28	-10.93	0	5	0	52	425.484	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.01	13.18	-44.04	1	5	1	53	426.492	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561329
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 = 561329 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561329&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": "561329"        

    });
</script>

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