ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62977267

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	9	-50.31	1	7	60	492.64	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.27	-131.03	2	7	61	493.648	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	8.9	-10.61	0	7	58	491.632	8	↓ MOL2 SDF SMILES Flexibase

41586747

Analogs

41587389
41588083
20713705

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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	7.27	-9.72	0	6	0	55	434.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	10.15	-52.39	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.54	-47.13	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase

41586820

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)	4.05	7.13	-9.13	0	6	0	55	454.954	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.98	-52.57	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.4	-46.72	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase

41586856

Analogs

41587349

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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)	4.66	7.56	-7.9	0	6	0	55	489.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	9.82	-46.09	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.42	-52.5	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase

41586896

Analogs

41587349

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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)	4.00	7.05	-9.51	0	6	0	55	454.954	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.91	-53.18	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.31	-47.41	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase

41587092

Analogs

32502144

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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)	3.00	5.7	-13.55	0	9	0	83	510.587	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	8.54	-58.43	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.97	-51.71	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase

41587132

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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)	4.12	7.11	-11.06	0	6	0	55	472.944	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.96	-54.09	1	6	1	56	473.952	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	9.37	-48.67	1	6	1	56	473.952	5	↓ MOL2 SDF SMILES Flexibase

41587234

Analogs

41588158

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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)	4.88	8.52	-9.36	0	6	0	55	462.59	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	11.38	-52.1	1	6	1	56	463.598	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	10.8	-46.75	1	6	1	56	463.598	6	↓ MOL2 SDF SMILES Flexibase

41587274

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)	3.31	7.31	-11.88	0	9	0	101	465.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	10.18	-57.18	1	9	1	102	466.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	9.57	-50.4	1	9	1	102	466.514	6	↓ MOL2 SDF SMILES Flexibase

41587313

Analogs

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Popular Name: methyl 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)	3.54	7.27	-11.9	0	8	0	81	478.545	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.53	-49.9	1	8	1	83	479.553	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.12	-56.3	1	8	1	83	479.553	7	↓ MOL2 SDF SMILES Flexibase

41587349

Analogs

41586856
41586896

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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)	4.63	7.49	-10.03	0	6	0	55	489.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.36	-52.89	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	9.75	-47.54	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase

41587389

Analogs

41588083
20713705
41586747

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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)	3.80	6.84	-10.48	0	7	0	64	464.562	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.71	-53.51	1	7	1	66	465.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.1	-48.19	1	7	1	66	465.57	7	↓ MOL2 SDF SMILES Flexibase

41587429

Analogs

20677891
20713915

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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)	3.75	6.9	-10.87	0	7	0	64	464.562	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.17	-48.44	1	7	1	66	465.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.78	-53.52	1	7	1	66	465.57	7	↓ MOL2 SDF SMILES Flexibase

41587598

Analogs

41588501
20677366

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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)	3.00	5.19	-13.58	0	9	0	83	510.587	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.45	-51.19	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	8.04	-56.77	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase

41587660

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)	4.13	7.14	-9.35	0	6	0	55	499.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	10.01	-53.34	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	9.4	-47.4	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase

41587736

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)	4.03	7.13	-8.85	0	6	0	55	454.954	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.98	-52.6	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.39	-46.76	1	6	1	56	455.962	5	↓ MOL2 SDF SMILES Flexibase

41587774

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)	4.16	7.23	-8.8	0	6	0	55	499.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	10.09	-52.58	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.49	-46.68	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase

41587851

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)	3.80	7.26	-9.57	0	6	0	55	434.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	10.14	-52.37	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.53	-47.01	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase

41587930

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)	3.77	7.16	-9.59	0	6	0	55	434.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	9.43	-47.12	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	10.03	-52.44	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase

41588083

Analogs

20713705
41586747
41587389

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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)	4.29	8.04	-9.49	0	6	0	55	448.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.92	-52.21	1	6	1	56	449.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.31	-46.92	1	6	1	56	449.571	6	↓ MOL2 SDF SMILES Flexibase

41588158

Analogs

41587234

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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)	5.08	8.93	-9.28	0	6	0	55	476.617	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	11.2	-46.7	1	6	1	56	477.625	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	11.78	-51.92	1	6	1	56	477.625	6	↓ MOL2 SDF SMILES Flexibase

41588233

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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)	3.33	7.32	-12.3	0	9	0	101	465.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	10.18	-57.1	1	9	1	102	466.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.58	-50.15	1	9	1	102	466.514	6	↓ MOL2 SDF SMILES Flexibase

41588303

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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)	4.18	7.23	-9.11	0	6	0	55	499.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.49	-46.61	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	10.09	-52.47	1	6	1	56	500.413	5	↓ MOL2 SDF SMILES Flexibase

41588374

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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)	4.66	7.58	-10.26	0	6	0	55	489.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.44	-53.37	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	9.85	-47.37	1	6	1	56	490.407	5	↓ MOL2 SDF SMILES Flexibase

41588501

Analogs

20677366
41587598

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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)	3.20	5.94	-12.16	0	9	0	83	510.587	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.8	-56.66	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.21	-50.48	1	9	1	84	511.595	8	↓ MOL2 SDF SMILES Flexibase

41589400

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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)	3.47	6.99	-11	0	7	0	58	463.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.86	-52.76	1	7	1	60	464.586	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.26	-48.11	1	7	1	60	464.586	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325195
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 = 325195 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325195&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": "325195"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations