ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40767731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(benzylamino)-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-(benzylamino)-2-oxo-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)	1.78	4.72	-11.78	2	6	0	76	311.341	5	↓ MOL2 SDF SMILES Flexibase

40767733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(2-chlorophenyl)methylamin…

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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)	2.41	5.13	-12.29	2	6	0	76	345.786	5	↓ MOL2 SDF SMILES Flexibase

40767735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-(p-tolylmethylamino)ethyl]furo[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-(p-tolylmeth…

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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)	2.23	5.4	-11.77	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-fluorophenyl)methylamin…

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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)	1.95	4.79	-12.77	2	6	0	76	329.331	5	↓ MOL2 SDF SMILES Flexibase

40767739

Analogs

4345798

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-methoxyphenyl)methylami…

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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)	1.84	4.02	-13.24	2	7	0	86	341.367	6	↓ MOL2 SDF SMILES Flexibase

40767759

Analogs

40767761

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]furo[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-[[(1S)-1-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)	2.34	5.57	-12.11	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767761

Analogs

40767759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]furo[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-[[(1R)-1-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)	2.34	5.57	-12.11	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767763

Analogs

40767765
40767769
4490502
4589990

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[benzyl(methyl)amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[benzyl(methyl)amino]-2-oxo…

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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	6.79	-13.02	1	6	0	67	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767765

Analogs

40767769
4490502
4589990
40767763

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[benzyl(ethyl)amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[benzyl(ethyl)amino]-2-oxo-…

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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)	1.90	7.71	-12.46	1	6	0	67	339.395	6	↓ MOL2 SDF SMILES Flexibase

40767767

Analogs

4345798

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-methoxyphenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-methoxyphenyl)methyl-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)	1.58	6.09	-14.89	1	7	0	77	355.394	6	↓ MOL2 SDF SMILES Flexibase

40767771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-fluorophenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-fluorophenyl)methyl-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)	1.69	6.86	-13.88	1	6	0	67	343.358	5	↓ MOL2 SDF SMILES Flexibase

40767773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxami N-[2-[(3,4-dimethoxyphenyl)methy…

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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)	1.17	5.99	-16.53	1	8	0	86	385.42	7	↓ MOL2 SDF SMILES Flexibase

40767775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-chlorophenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-chlorophenyl)methyl-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)	2.21	7.31	-13.22	1	6	0	67	359.813	5	↓ MOL2 SDF SMILES Flexibase

40767777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-fluorophenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(2-fluorophenyl)methyl-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)	1.64	6.66	-11.46	1	6	0	67	343.358	5	↓ MOL2 SDF SMILES Flexibase

40767779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-fluorophenyl)methyl-methyl-amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(3-fluorophenyl)methyl-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)	1.67	6.86	-12.52	1	6	0	67	343.358	5	↓ MOL2 SDF SMILES Flexibase

40767897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(o-tolylmethylamino)-2-oxo-ethyl]furo[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-(o-tolylmethylamin…

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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)	2.18	5.51	-11.68	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(m-tolylmethylamino)-2-oxo-ethyl]furo[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-(m-tolylmethylamin…

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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)	2.21	5.39	-11.74	2	6	0	76	325.368	5	↓ MOL2 SDF SMILES Flexibase

40767901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-chlorophenyl)methylamin…

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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)	2.46	5.24	-12.19	2	6	0	76	345.786	5	↓ MOL2 SDF SMILES Flexibase

40767903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-chlorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(3-chlorophenyl)methylamin…

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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)	2.44	5.23	-12.27	2	6	0	76	345.786	5	↓ MOL2 SDF SMILES Flexibase

40767905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(2-fluorophenyl)methylamin…

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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	4.74	-13.08	2	6	0	76	329.331	5	↓ MOL2 SDF SMILES Flexibase

40767907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-fluorophenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(3-fluorophenyl)methylamin…

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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	4.79	-12.93	2	6	0	76	329.331	5	↓ MOL2 SDF SMILES Flexibase

40767909

Analogs

5149190

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(2-methoxyphenyl)methylami…

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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)	1.79	4.06	-13.02	2	7	0	86	341.367	6	↓ MOL2 SDF SMILES Flexibase

40767911

Analogs

4345798

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-methoxyphenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(3-methoxyphenyl)methylami…

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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)	1.82	4.02	-13.25	2	7	0	86	341.367	6	↓ MOL2 SDF SMILES Flexibase

40767913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(3,4-dimethoxyphenyl)methy…

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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)	1.43	3.92	-15.55	2	8	0	95	371.393	7	↓ MOL2 SDF SMILES Flexibase

40767921

Analogs

4345689
4345797
4345798

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4-ethoxyphenyl)methylamino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[(4-ethoxyphenyl)methylamin…

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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)	2.22	4.95	-13.06	2	7	0	86	355.394	7	↓ MOL2 SDF SMILES Flexibase

40769697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-4-methyl-furo[3,2-b]pyrrole-5-carboxamide N-[2-[benzyl(2-hydroxyethyl)amin…

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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)	0.90	4.49	-13.74	2	7	0	88	355.394	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 516957
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 = 516957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=516957&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": "516957"        

    });
</script>

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