ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36636824

Analogs

32106721
32100251
32101863

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-[(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)	1.09	3.71	-21.15	2	9	0	111	376.442	8	↓ MOL2 SDF SMILES Flexibase

36636828

Analogs

32106721
32100251

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-[(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)	1.47	4.6	-19.83	2	9	0	111	390.469	9	↓ MOL2 SDF SMILES Flexibase

36636847

Analogs

9578765
32089589

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-[(4-chlorophenyl)methyla…

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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)	1.76	4.9	-19.58	2	8	0	101	380.861	7	↓ MOL2 SDF SMILES Flexibase

36636850

Analogs

9578765
32089589

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-[(4-chlorophenyl)methyla…

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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	5.78	-18.9	2	8	0	101	394.888	8	↓ MOL2 SDF SMILES Flexibase

36636908

Analogs

9578765

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-[(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)	1.14	3.68	-22.09	2	9	0	111	376.442	8	↓ MOL2 SDF SMILES Flexibase

36636912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-[(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)	1.51	4.56	-19.85	2	9	0	111	390.469	9	↓ MOL2 SDF SMILES Flexibase

36636935

Analogs

9578765
20744458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-[(2-chlorophenyl)methyla…

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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)	1.71	4.79	-19.77	2	8	0	101	380.861	7	↓ MOL2 SDF SMILES Flexibase

36636939

Analogs

9578765
20744458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-[(2-chlorophenyl)methyla…

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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)	2.09	5.68	-19.21	2	8	0	101	394.888	8	↓ MOL2 SDF SMILES Flexibase

36636963

Analogs

9578765
32103532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(p-tolylmethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-(p-tolylmethylamino)-[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)	1.53	5.05	-20.39	2	8	0	101	360.443	7	↓ MOL2 SDF SMILES Flexibase

36636966

Analogs

9578765

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(p-tolylmethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-(p-tolylmethylamino)-[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)	1.90	5.94	-18.52	2	8	0	101	374.47	8	↓ MOL2 SDF SMILES Flexibase

36636999

Analogs

9578765
32103532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(benzylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-(benzylamino)-[1,2,4]tri…

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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)	1.08	4.38	-19.09	2	8	0	101	346.416	7	↓ MOL2 SDF SMILES Flexibase

36637003

Analogs

9578765

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(benzylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-(benzylamino)-[1,2,4]tri…

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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)	1.46	5.26	-18.47	2	8	0	101	360.443	8	↓ MOL2 SDF SMILES Flexibase

36637012

Analogs

9578765
32101971

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]methanesulfonamide N-[2-[6-[(4-fluorophenyl)methyla…

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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)	1.24	4.44	-20.11	2	8	0	101	364.406	7	↓ MOL2 SDF SMILES Flexibase

36637014

Analogs

9578765
32101971

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]ethanesulfonamide N-[2-[6-[(4-fluorophenyl)methyla…

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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)	1.62	5.33	-19.47	2	8	0	101	378.433	8	↓ MOL2 SDF SMILES Flexibase

12854485

Analogs

12854489

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-methyl-N-[(1R)-1-phenylethyl]-…

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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)	3.44	9.96	-14.03	0	5	0	46	321.306	4	↓ MOL2 SDF SMILES Flexibase

12854489

Analogs

12854485

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-methyl-N-[(1S)-1-phenylethyl]-…

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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)	3.44	10.04	-11.94	0	5	0	46	321.306	4	↓ MOL2 SDF SMILES Flexibase

13014488

Analogs

13014489

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-[(1R)-1-(2,5-dimethoxyphenyl)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)	3.24	7.06	-13.14	1	7	0	74	367.331	6	↓ MOL2 SDF SMILES Flexibase

13014489

Analogs

13014488

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-[(1S)-1-(2,5-dimethoxyphenyl)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)	3.24	7.05	-13.13	1	7	0	74	367.331	6	↓ MOL2 SDF SMILES Flexibase

62582626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R)-1-(o-tolyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-methyl-N-[(1R)-1-(o-tolyl)ethy…

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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	10.6	-12.05	0	5	0	46	335.333	4	↓ MOL2 SDF SMILES Flexibase

62582629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S)-1-(o-tolyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-methyl-N-[(1S)-1-(o-tolyl)ethy…

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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	10.32	-12.02	0	5	0	46	335.333	4	↓ MOL2 SDF SMILES Flexibase

24990854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-[[3-(trifluoromethyl)phenyl]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)	2.51	8.58	-14.8	1	5	0	55	293.252	4	↓ MOL2 SDF SMILES Flexibase

66442666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-aminophenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-[(4-aminophenyl)methyl]-[1,2,4…

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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)	0.71	5.66	-12.17	3	6	0	81	240.27	3	↓ MOL2 SDF SMILES Flexibase

69560365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]amino]ethyl]benzonitrile 4-[(1S)-1-[[3-(trifluoromethyl)-…

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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)	2.95	9.06	-17.13	1	6	0	79	332.289	4	↓ MOL2 SDF SMILES Flexibase

69560366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]amino]ethyl]benzonitrile 4-[(1R)-1-[[3-(trifluoromethyl)-…

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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)	2.95	9.06	-17.11	1	6	0	79	332.289	4	↓ MOL2 SDF SMILES Flexibase

69744193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[methyl-[3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]amino]methyl]benzonitrile 4-[[methyl-[3-(2,2,2-trifluoroet…

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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)	2.85	10.73	-18.31	0	6	0	70	346.316	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102481
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 = 102481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102481&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": "102481"        

    });
</script>

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