ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

950203

Analogs

1962675
1962804
1962877

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-keto-8-methyl-4-phenyl-chromen-7-yl)oxy-N-phenyl-acetamide 2-(2-keto-8-methyl-4-phenyl-chro…

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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)	4.95	2.38	-21.22	1	5	0	68	385.419	5	↓ MOL2 SDF SMILES Flexibase

950213

Analogs

1962675
1962804

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-(2-keto-8-methyl-4-phenyl-chromen-7-yl)oxy-acetamide N-(2-chlorophenyl)-2-(2-keto-8-m…

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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)	5.58	2.4	-18.39	1	5	0	68	419.864	5	↓ MOL2 SDF SMILES Flexibase

1788398

Analogs

1961011
3366634

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K79468917-001-01-0 BRD-K79468917-001-01-0

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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)	6.07	4.21	-21.13	1	5	0	68	473.834	6	↓ MOL2 SDF SMILES Flexibase

2091621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-keto-4-phenyl-chromen-7-yl)oxy-N-[4-(trifluoromethoxy)phenyl]acetamide 2-(2-keto-4-phenyl-chromen-7-yl)…

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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	11.72	-21.79	1	6	0	78	455.388	7	↓ MOL2 SDF SMILES Flexibase

2091652

Analogs

1962804

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dichlorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2,5-dichlorophenyl)-2-(2-keto…

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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)	5.86	1.89	-19.91	1	5	0	68	440.282	5	↓ MOL2 SDF SMILES Flexibase

2091687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(4-acetylphenyl)-2-(2-keto-4-p…

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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)	4.47	2.45	-24.48	1	6	0	85	413.429	6	↓ MOL2 SDF SMILES Flexibase

2091711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2,4-difluorophenyl)-2-(2-keto…

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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)	4.83	3.53	-18.97	1	5	0	68	407.372	5	↓ MOL2 SDF SMILES Flexibase

2091726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-keto-4-phenyl-chromen-7-yl)oxy-N-p-cumenyl-acetamide 2-(2-keto-4-phenyl-chromen-7-yl)…

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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)	6.08	2.82	-21.65	1	5	0	68	413.473	6	↓ MOL2 SDF SMILES Flexibase

2091798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(4-fluorophenyl)-2-(2-keto-4-p…

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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	2.76	-22.84	1	5	0	68	389.382	5	↓ MOL2 SDF SMILES Flexibase

2091966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide N-(3,4-dimethoxyphenyl)-2-[(2-ox…

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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)	4.22	2.35	-25.04	1	7	0	87	431.444	7	↓ MOL2 SDF SMILES Flexibase

2092021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(5-chloro-2-methyl-phenyl)-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)	5.63	2.4	-23.58	1	5	0	68	419.864	5	↓ MOL2 SDF SMILES Flexibase

2092159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2-ethylphenyl)-2-(2-keto-4-ph…

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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)	5.44	2.78	-21.18	1	5	0	68	399.446	6	↓ MOL2 SDF SMILES Flexibase

2092501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-keto-4-phenyl-chromen-7-yl)oxy-N-(m-tolyl)acetamide 2-(2-keto-4-phenyl-chromen-7-yl)…

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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)	5.00	2.33	-21.82	1	5	0	68	385.419	5	↓ MOL2 SDF SMILES Flexibase

2092691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(2-keto-4-phenyl-chromen-7-yl)oxyacetyl]amino]benzoic-acid-ethyl-ester 3-[[2-(2-keto-4-phenyl-chromen-7…

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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)	5.10	3.11	-30.13	1	7	0	94	443.455	8	↓ MOL2 SDF SMILES Flexibase

2092908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(3,5-dimethylphenyl)-2-(2-keto…

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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)	5.40	2.66	-21.85	1	5	0	68	399.446	5	↓ MOL2 SDF SMILES Flexibase

2092967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2-chlorophenyl)-2-(2-keto-4-p…

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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)	5.20	2.04	-18.99	1	5	0	68	405.837	5	↓ MOL2 SDF SMILES Flexibase

2093609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(3,4-difluorophenyl)-2-(2-keto…

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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)	4.83	3.49	-26.88	1	5	0	68	407.372	5	↓ MOL2 SDF SMILES Flexibase

2093706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(4-ethylphenyl)-2-(2-keto-4-ph…

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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)	5.49	2.49	-21.73	1	5	0	68	399.446	6	↓ MOL2 SDF SMILES Flexibase

2093928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2,5-dimethylphenyl)-2-(2-keto…

Find On: PubMed — Wikipedia — Google

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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)	5.40	2.87	-21.89	1	5	0	68	399.446	5	↓ MOL2 SDF SMILES Flexibase

2093951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butoxyphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(4-butoxyphenyl)-2-(2-keto-4-p…

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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)	6.07	2.23	-23.31	1	6	0	77	443.499	9	↓ MOL2 SDF SMILES Flexibase

2093999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2,4-dimethoxyphenyl)-2-(2-ket…

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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)	4.62	2.15	-21.16	1	7	0	87	431.444	7	↓ MOL2 SDF SMILES Flexibase

2094019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-keto-4-phenyl-chromen-7-yl)oxy-N-[3-(trifluoromethyl)phenyl]acetamide 2-(2-keto-4-phenyl-chromen-7-yl)…

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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	4.19	-20.98	1	5	0	68	439.389	6	↓ MOL2 SDF SMILES Flexibase

2094056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2-keto-4-phenyl-chromen-7-yl)oxyacetyl]amino]benzoic-acid-methyl-ester 2-[[2-(2-keto-4-phenyl-chromen-7…

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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)	4.88	12.95	-18.95	1	7	0	95	429.428	7	↓ MOL2 SDF SMILES Flexibase

2094179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-chloro-phenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(4-bromo-2-chloro-phenyl)-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)	5.99	1.28	-18.43	1	5	0	68	484.733	5	↓ MOL2 SDF SMILES Flexibase

2094300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(2,3-dimethylphenyl)-2-(2-keto…

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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)	5.37	2.78	-22.04	1	5	0	68	399.446	5	↓ MOL2 SDF SMILES Flexibase

2094423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(3-fluorophenyl)-2-(2-keto-4-p…

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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)	4.71	2.75	-21.05	1	5	0	68	389.382	5	↓ MOL2 SDF SMILES Flexibase

2094558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-iodophenyl)-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-(3-iodophenyl)-2-(2-keto-4-phe…

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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)	5.63	1.18	-20.29	1	5	0	68	497.288	5	↓ MOL2 SDF SMILES Flexibase

2094772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-keto-4-phenyl-chromen-7-yl)oxy-acetamide N-[4-chloro-3-(trifluoromethyl)p…

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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)	6.07	3.95	-21.93	1	5	0	68	473.834	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222926
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 = 222926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222926&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": "222926"        

    });
</script>

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