ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

64542208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-2-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)	1.00	5.35	-12.66	1	5	0	63	284.315	3	↓ MOL2 SDF SMILES Flexibase

64542209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-2-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)	1.00	5.61	-14.25	1	5	0	63	284.315	3	↓ MOL2 SDF SMILES Flexibase

64542214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-methyl-N-[(5-methyl-2-fur…

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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)	1.22	6.37	-12.5	1	5	0	63	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-methyl-N-[(5-methyl-2-fur…

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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)	1.22	6.41	-14.29	1	5	0	63	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-N,2-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-N,2-dimet…

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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)	1.25	7.14	-16.19	0	5	0	54	298.342	3	↓ MOL2 SDF SMILES Flexibase

64542225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-N,2-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-N,2-dimet…

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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)	1.25	7.33	-17.97	0	5	0	54	298.342	3	↓ MOL2 SDF SMILES Flexibase

65169519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-N-(2-furylmethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-(2-furylmethyl)-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)	1.38	6.28	-12.46	1	5	0	63	298.342	4	↓ MOL2 SDF SMILES Flexibase

65169520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-N-(2-furylmethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-(2-furylmethyl)-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)	1.38	6.55	-13.6	1	5	0	63	298.342	4	↓ MOL2 SDF SMILES Flexibase

65169540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-[(5-methyl-2-fury…

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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)	1.60	7.1	-12.46	1	5	0	63	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-[(5-methyl-2-fury…

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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)	1.60	7.37	-13.59	1	5	0	63	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-ethyl-N-(2-furylmethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-ethyl-N-(2-furylmethyl)-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)	1.62	8.04	-16.15	0	5	0	54	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-ethyl-N-(2-furylmethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-ethyl-N-(2-furylmethyl)-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)	1.62	8.09	-18.09	0	5	0	54	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-3-oxo-2-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)	1.88	7.05	-12.4	1	5	0	63	312.369	5	↓ MOL2 SDF SMILES Flexibase

65169704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-3-oxo-2-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)	1.88	7.29	-13.54	1	5	0	63	312.369	5	↓ MOL2 SDF SMILES Flexibase

65169721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(5-methyl-2-furyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-[(5-methyl-2-furyl)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)	2.10	7.87	-12.38	1	5	0	63	326.396	5	↓ MOL2 SDF SMILES Flexibase

65169723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(5-methyl-2-furyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-[(5-methyl-2-furyl)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)	2.10	8.12	-13.54	1	5	0	63	326.396	5	↓ MOL2 SDF SMILES Flexibase

65169886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-2-isopropyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-2-isoprop…

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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	6.81	-11.08	1	5	0	63	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-2-isopropyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-2-isoprop…

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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	7.23	-12.48	1	5	0	63	312.369	4	↓ MOL2 SDF SMILES Flexibase

65169911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-isopropyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-isopropyl-N-[(5-methyl-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)	1.90	7.68	-11.19	1	5	0	63	326.396	4	↓ MOL2 SDF SMILES Flexibase

65169913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-isopropyl-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-isopropyl-N-[(5-methyl-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)	1.90	8.03	-12.53	1	5	0	63	326.396	4	↓ MOL2 SDF SMILES Flexibase

65170345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-2-(2-meth…

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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)	0.98	5.42	-11.74	1	6	0	72	328.368	6	↓ MOL2 SDF SMILES Flexibase

65170347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-2-(2-meth…

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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)	0.98	5.82	-16.48	1	6	0	72	328.368	6	↓ MOL2 SDF SMILES Flexibase

65170371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-methoxyethyl)-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-(2-methoxyethyl)-N-[(5-me…

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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)	1.21	6.81	-13.5	1	6	0	72	342.395	6	↓ MOL2 SDF SMILES Flexibase

65170372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-methoxyethyl)-N-[(5-methyl-2-furyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-(2-methoxyethyl)-N-[(5-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)	1.21	7.37	-15.93	1	6	0	72	342.395	6	↓ MOL2 SDF SMILES Flexibase

65170408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2-furylmethyl)-2-(2-methoxyethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(2-furylmethyl)-2-(2-meth…

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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)	1.23	8.04	-14.42	0	6	0	63	342.395	6	↓ MOL2 SDF SMILES Flexibase

65170409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2-furylmethyl)-2-(2-methoxyethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(2-furylmethyl)-2-(2-meth…

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)	1.23	8.12	-18.23	0	6	0	63	342.395	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 367686
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 = 367686 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367686&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": "367686"        

    });
</script>

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