ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36638453

Analogs

36638454

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(2-chlorophenyl)ethyl]…

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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)	3.28	7.21	-15.59	1	5	0	68	342.782	3	↓ MOL2 SDF SMILES Flexibase

36638454

Analogs

36638453

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(2-chlorophenyl)ethyl]…

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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)	3.28	7.18	-15.51	1	5	0	68	342.782	3	↓ MOL2 SDF SMILES Flexibase

36638461

Analogs

45677494

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N,2-dimethyl-1,3-dioxo-isoindoline-5-carboxamide N-benzyl-N,2-dimethyl-1,3-dioxo-…

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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)	1.87	7.63	-14.87	0	5	0	59	308.337	3	↓ MOL2 SDF SMILES Flexibase

36638470

Analogs

57821366
23497902

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-N,2-dimethyl-1,3-dioxo-isoindoline-5-carboxamide N-[[4-(difluoromethoxy)-3-methox…

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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)	2.07	7.1	-20.78	0	7	0	78	404.369	6	↓ MOL2 SDF SMILES Flexibase

36638475

Analogs

36638476
4870341

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-ethylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(4-ethylphenyl)ethyl]-…

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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)	3.57	8.19	-13.05	1	5	0	68	336.391	4	↓ MOL2 SDF SMILES Flexibase

36638476

Analogs

36638475
4870341

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-ethylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(4-ethylphenyl)ethyl]-…

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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)	3.57	8.19	-13.08	1	5	0	68	336.391	4	↓ MOL2 SDF SMILES Flexibase

36638480

Analogs

25493977
8379090

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-methoxyphenyl)methyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(3-methoxyphenyl)methyl]-2-me…

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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)	2.13	5.2	-13.69	1	6	0	77	324.336	4	↓ MOL2 SDF SMILES Flexibase

36638501

Analogs

36638502

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-fluorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(2-fluorophenyl)ethyl]…

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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)	2.77	6.82	-16.65	1	5	0	68	326.327	3	↓ MOL2 SDF SMILES Flexibase

36638502

Analogs

36638501

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(2-fluorophenyl)ethyl]…

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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)	2.77	6.82	-16.54	1	5	0	68	326.327	3	↓ MOL2 SDF SMILES Flexibase

22690385

Analogs

7969369

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-1,3-dioxo-isoindoline-5-carboxamide N-[(4-methoxyphenyl)methyl]-N,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)	1.92	7	-15.18	0	6	0	69	338.363	4	↓ MOL2 SDF SMILES Flexibase

36638557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]isoindoline-5-carboxamide 2-methyl-1,3-dioxo-N-[[3-(triflu…

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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)	2.96	6.92	-14.06	1	5	0	68	362.307	4	↓ MOL2 SDF SMILES Flexibase

36638567

Analogs

36638569

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(3,4-dipropoxyphenyl)e…

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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)	4.06	9.39	-16.9	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase

36638569

Analogs

36638567

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(3,4-dipropoxyphenyl)e…

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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)	4.06	9.39	-16.91	1	7	0	87	424.497	9	↓ MOL2 SDF SMILES Flexibase

13012035

Analogs

13012036

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-isopropylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(4-isopropylphenyl)eth…

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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)	4.16	8.68	-12.97	1	5	0	68	350.418	4	↓ MOL2 SDF SMILES Flexibase

13012036

Analogs

13012035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-isopropylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(4-isopropylphenyl)eth…

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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)	4.16	8.68	-12.96	1	5	0	68	350.418	4	↓ MOL2 SDF SMILES Flexibase

13428705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-(2-butyl-1,3-dioxo-isoindoline-5-carbonyl)amino]propanoic 3-[benzyl-(2-butyl-1,3-dioxo-iso…

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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)	2.82	10.81	-43.39	0	7	-1	100	407.446	9	↓ MOL2 SDF SMILES Flexibase

13428795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-allyl-1,3-dioxo-isoindoline-5-carbonyl)-benzyl-amino]propanoic 3-[(2-allyl-1,3-dioxo-isoindolin…

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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)	2.03	9.82	-43.55	0	7	-1	100	391.403	8	↓ MOL2 SDF SMILES Flexibase

13428854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-(2-methyl-1,3-dioxo-isoindoline-5-carbonyl)amino]propanoic 3-[benzyl-(2-methyl-1,3-dioxo-is…

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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)	1.38	8.27	-43.81	0	7	-1	100	365.365	6	↓ MOL2 SDF SMILES Flexibase

14573451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(2,5-dimethylphenyl)et…

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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)	3.73	9.16	-16.22	1	6	0	77	394.471	7	↓ MOL2 SDF SMILES Flexibase

14573452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(2,5-dimethylphenyl)et…

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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)	3.73	8.73	-14.4	1	6	0	77	394.471	7	↓ MOL2 SDF SMILES Flexibase

14573521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(2,5-dimethylphenyl)et…

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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)	3.48	7.9	-13.15	1	5	0	68	336.391	3	↓ MOL2 SDF SMILES Flexibase

14573522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(2,5-dimethylphenyl)et…

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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)	3.48	8.34	-14.99	1	5	0	68	336.391	3	↓ MOL2 SDF SMILES Flexibase

14575138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(3,4-difluorophenyl)et…

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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)	3.16	7.7	-18.65	1	6	0	77	402.397	7	↓ MOL2 SDF SMILES Flexibase

14575139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(3-methoxypropyl)-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(3,4-difluorophenyl)et…

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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)	3.16	7.69	-15.94	1	6	0	77	402.397	7	↓ MOL2 SDF SMILES Flexibase

14575224

Analogs

23547887
23547889

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1R)-1-(3,4-difluorophenyl)et…

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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)	2.91	6.86	-14.73	1	5	0	68	344.317	3	↓ MOL2 SDF SMILES Flexibase

14575225

Analogs

23547887
23547889

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methyl-1,3-dioxo-isoindoline-5-carboxamide N-[(1S)-1-(3,4-difluorophenyl)et…

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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)	2.91	6.87	-17.37	1	5	0	68	344.317	3	↓ MOL2 SDF SMILES Flexibase

14796540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-(3-methoxypropyl)-1,3-dioxo-isoindoline-5-carboxamide N-[(2-chlorophenyl)methyl]-2-(3-…

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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)	2.98	7.15	-14.1	1	6	0	77	386.835	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45245
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 = 45245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45245&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": "45245"        

    });
</script>

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