ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

58345260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-ethoxy-N-spiro[1,3-benzodioxol…

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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)	4.60	8.17	-16.5	1	5	0	57	339.391	4	↓ MOL2 SDF SMILES Flexibase

14228029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4,5-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-chloro-4,5-dimethoxy-N-spiro[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)	4.64	7.72	-13.18	1	6	0	66	389.835	4	↓ MOL2 SDF SMILES Flexibase

14235310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-amino-2-oxo-ethyl)sulfamoyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-[(2-amino-2-oxo-ethyl)sulfamoy…

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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)	1.99	1.1	-25.8	4	9	0	137	431.47	6	↓ MOL2 SDF SMILES Flexibase

14248811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 5-chloro-2-methoxy-N-spiro[1,3-b…

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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	8.85	-14.47	1	5	0	57	359.809	3	↓ MOL2 SDF SMILES Flexibase

14576843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-bromo-3-(dimethylsulfamoyl)-N-…

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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)	4.24	6.34	-20.92	1	7	0	85	481.368	4	↓ MOL2 SDF SMILES Flexibase

14576854

Analogs

45620501

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-chloro-3-nitro-N-spiro[1,3-ben…

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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)	4.75	8.96	-20.19	1	7	0	93	374.78	3	↓ MOL2 SDF SMILES Flexibase

14576862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(diethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-(diethylsulfamoyl)-N-spiro[1,3…

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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)	4.23	7.62	-20.74	1	7	0	85	430.526	6	↓ MOL2 SDF SMILES Flexibase

14576863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(diethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-chloro-3-(diethylsulfamoyl)-N-…

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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)	4.86	8.35	-19.27	1	7	0	85	464.971	6	↓ MOL2 SDF SMILES Flexibase

14576867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-dimethylamino-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-dimethylamino-N-spiro[1,3-benz…

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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)	4.27	8.33	-14.45	1	5	0	51	338.407	3	↓ MOL2 SDF SMILES Flexibase

14576868

Analogs

15699864

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3,4-dimethoxy-N-spiro[1,3-benzod…

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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)	3.84	7.08	-16.84	1	6	0	66	355.39	4	↓ MOL2 SDF SMILES Flexibase

14576877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(trifluoromethoxy)benzamide N-spiro[1,3-benzodioxole-2,1'-cy…

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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)	5.16	7.72	-11.97	1	5	0	57	379.334	4	↓ MOL2 SDF SMILES Flexibase

15699755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-ethoxy-5-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-chloro-4-ethoxy-5-methoxy-N-sp…

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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)	5.01	8.74	-12.7	1	6	0	66	403.862	5	↓ MOL2 SDF SMILES Flexibase

15699809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(methylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-chloro-5-(methylsulfamoyl)-N-s…

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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)	3.86	4.61	-17.94	2	7	0	94	422.89	4	↓ MOL2 SDF SMILES Flexibase

15699864

Analogs

11917722
11917778
11917900
14576868

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropoxy-3-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-isopropoxy-3-methoxy-N-spiro[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)	4.57	8.62	-16.52	1	6	0	66	383.444	5	↓ MOL2 SDF SMILES Flexibase

15699872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-chloro-5-nitro-N-spiro[1,3-ben…

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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)	4.75	9.26	-12.8	1	7	0	93	374.78	3	↓ MOL2 SDF SMILES Flexibase

15699874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-chloro-N-spiro[1,3-benzodioxol…

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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)	4.84	8.43	-11.34	1	4	0	48	329.783	2	↓ MOL2 SDF SMILES Flexibase

15699876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-triethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3,4,5-triethoxy-N-spiro[1,3-benz…

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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	9.86	-15.32	1	7	0	75	427.497	8	↓ MOL2 SDF SMILES Flexibase

15699882

Analogs

25056961
11917875

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-methoxy-N-spiro[1,3-benzodioxo…

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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)	4.25	7.22	-14.29	1	5	0	57	325.364	3	↓ MOL2 SDF SMILES Flexibase

15699892

Analogs

31882921

Draw Identity 99% 90% 80% 70%

Popular Name: 4-acetamido-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-acetamido-N-spiro[1,3-benzodio…

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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)	3.41	6.83	-17.28	2	6	0	77	352.39	3	↓ MOL2 SDF SMILES Flexibase

15699910

Analogs

31714198

Draw Identity 99% 90% 80% 70%

Popular Name: 2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-iodo-N-spiro[1,3-benzodioxole-…

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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)	5.22	9	-13.32	1	4	0	48	421.234	2	↓ MOL2 SDF SMILES Flexibase

15699916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-iodo-N-spiro[1,3-benzodioxole-…

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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)	5.25	9.02	-10.96	1	4	0	48	421.234	2	↓ MOL2 SDF SMILES Flexibase

15699918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3,4,5-trimethoxy-N-spiro[1,3-ben…

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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)	3.82	7.01	-16.21	1	7	0	75	385.416	5	↓ MOL2 SDF SMILES Flexibase

15699936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-methylsulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-chloro-5-methylsulfanyl-N-spir…

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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)	5.23	9.47	-13.01	1	4	0	48	375.877	3	↓ MOL2 SDF SMILES Flexibase

15699965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(diethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-(diethylsulfamoyl)-N-spiro[1,3…

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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)	4.25	7.64	-17.87	1	7	0	85	430.526	6	↓ MOL2 SDF SMILES Flexibase

15699967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-methyl-3-nitro-N-spiro[1,3-ben…

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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)	4.50	9	-18.68	1	7	0	93	354.362	3	↓ MOL2 SDF SMILES Flexibase

41589726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methanesulfonamido)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-(methanesulfonamido)-N-spiro[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)	3.37	5.01	-54.1	1	7	-1	96	387.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	5	-19.88	2	7	0	94	388.445	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 185926
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 = 185926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=185926&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": "185926"        

    });
</script>

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