ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637381

Analogs

36637614
36637714
36637915
36640324
36707847

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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)	6.46	15.29	-41.68	1	5	1	51	487.674	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.46	12.88	-11.15	0	5	0	49	486.666	7	↓ MOL2 SDF SMILES Flexibase

36637532

Analogs

36707825

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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)	5.19	13.17	-44.82	1	7	1	69	519.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.69	-12.11	0	7	0	68	518.664	8	↓ MOL2 SDF SMILES Flexibase

36637614

Analogs

36637714
36637951
36638204
38776431
10065740

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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)	6.37	15.55	-48.6	1	5	1	51	487.674	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.37	13.13	-14.29	0	5	0	49	486.666	6	↓ MOL2 SDF SMILES Flexibase

36637683

Analogs

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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)	5.59	12.42	-43.93	1	7	1	69	519.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.59	10.03	-15.92	0	7	0	68	518.664	8	↓ MOL2 SDF SMILES Flexibase

36637714

Analogs

36637915
36640324
36707847
36710800
36637381

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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)	6.75	15.88	-39.33	1	5	1	51	501.701	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.75	13.46	-10.93	0	5	0	49	500.693	8	↓ MOL2 SDF SMILES Flexibase

36637746

Analogs

36707937
36707957
10461055

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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)	6.36	14.51	-41.4	1	6	1	60	517.7	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	12.09	-11.49	0	6	0	59	516.692	9	↓ MOL2 SDF SMILES Flexibase

36637793

Analogs

36710318
10461201

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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)	6.46	15.3	-40.65	1	5	1	51	505.664	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.46	13.22	-9.12	0	5	0	49	504.656	8	↓ MOL2 SDF SMILES Flexibase

36637831

Analogs

36710277
10461270

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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)	6.98	15.74	-40.09	1	5	1	51	522.119	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.98	13.32	-8.91	0	5	0	49	521.111	8	↓ MOL2 SDF SMILES Flexibase

36637915

Analogs

36637381
10460959

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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)	7.21	16.71	-39.33	1	5	1	51	515.728	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.21	14.27	-10.49	0	5	0	49	514.72	9	↓ MOL2 SDF SMILES Flexibase

36637951

Analogs

36638204
36640324
36707630
36707674
36710541

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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)	6.72	16.14	-45.79	1	5	1	51	501.701	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.72	14.09	-14.45	0	5	0	49	500.693	8	↓ MOL2 SDF SMILES Flexibase

36637986

Analogs

36707723
10065783

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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)	6.33	14.71	-49.46	1	6	1	60	517.7	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	12.66	-18.55	0	6	0	59	516.692	9	↓ MOL2 SDF SMILES Flexibase

36638035

Analogs

36710318
10065864

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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)	6.44	15.02	-37.16	1	5	1	51	505.664	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.44	12.89	-12.01	0	5	0	49	504.656	8	↓ MOL2 SDF SMILES Flexibase

36638073

Analogs

36707760
36637479
36638072
10065906

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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)	6.95	15.75	-37.87	1	5	1	51	522.119	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.95	13.35	-10.82	0	5	0	49	521.111	8	↓ MOL2 SDF SMILES Flexibase

36638167

Analogs

36707825
10066097

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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)	6.36	14.69	-49.86	1	6	1	60	517.7	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	12.29	-16.52	0	6	0	59	516.692	9	↓ MOL2 SDF SMILES Flexibase

36638204

Analogs

36640324
36707630
36707674
36710541
36710691

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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)	7.12	16.67	-45.78	1	5	1	51	515.728	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.12	14.27	-14.5	0	5	0	49	514.72	8	↓ MOL2 SDF SMILES Flexibase

36640324

Analogs

38776431
36637951
10065740

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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)	7.12	16.79	-45.49	1	5	1	51	515.728	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.12	14.39	-14.13	0	5	0	49	514.72	8	↓ MOL2 SDF SMILES Flexibase

36640392

Analogs

10066205

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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)	7.12	16.53	-39.06	1	5	1	51	515.728	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.12	14.46	-11.08	0	5	0	49	514.72	8	↓ MOL2 SDF SMILES Flexibase

36640537

Analogs

36710402
10066351

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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)	6.55	15.37	-37.9	1	5	1	51	523.654	8	↓ MOL2 SDF SMILES Flexibase

36643263

Analogs

36707723
36707937
36707957
36643262

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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)	6.25	14.94	-44.19	1	6	1	60	517.7	9	↓ MOL2 SDF SMILES Flexibase

36643305

Analogs

36710277
36643304

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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)	6.50	15.26	-42.51	1	5	1	51	508.092	7	↓ MOL2 SDF SMILES Flexibase

36643366

Analogs

36643157
36643365
17122093

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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)	6.73	16.13	-42.36	1	5	1	51	501.701	8	↓ MOL2 SDF SMILES Flexibase

36643404

Analogs

36643643
36643644
36643684
36707630
36643403

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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)	6.24	15.6	-48.26	1	5	1	51	487.674	7	↓ MOL2 SDF SMILES Flexibase

36643434

Analogs

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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)	5.85	14.23	-52.21	1	6	1	60	503.673	8	↓ MOL2 SDF SMILES Flexibase

36643452

Analogs

36707723
36643451

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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)	6.23	15.17	-52.74	1	6	1	60	517.7	9	↓ MOL2 SDF SMILES Flexibase

36643498

Analogs

36707760
36643496

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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)	6.47	15.28	-41	1	5	1	51	508.092	7	↓ MOL2 SDF SMILES Flexibase

36643644

Analogs

36643684
36710691
36643403
36643404

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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)	6.64	16.22	-49.01	1	5	1	51	501.701	7	↓ MOL2 SDF SMILES Flexibase

36643685

Analogs

36643403
36643643
36643684

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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)	6.64	16.32	-48.6	1	5	1	51	501.701	7	↓ MOL2 SDF SMILES Flexibase

36643725

Analogs

36710444
36643724

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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)	6.64	16.02	-42.29	1	5	1	51	501.701	7	↓ MOL2 SDF SMILES Flexibase

36643759

Analogs

36643758

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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)	6.25	14.66	-42.67	1	6	1	60	517.7	8	↓ MOL2 SDF SMILES Flexibase

36643794

Analogs

36710402
36643465
36643793

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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)	6.07	14.9	-40.52	1	5	1	51	509.627	7	↓ MOL2 SDF SMILES Flexibase

949351

Analogs

9832415
36707608
36707847
36710800

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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)	5.72	-1.9	-14.55	1	4	0	54	401.516	3	↓ MOL2 SDF SMILES Flexibase

2081758

Analogs

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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)	5.94	-1.81	-14.41	1	4	0	54	415.543	3	↓ MOL2 SDF SMILES Flexibase

2081956

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	6.52	-2.24	-12.99	1	1	0	54	435.961	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103047
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 = 103047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103047&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": "103047"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations