ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

14015764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-3-methylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-chloro-3-methylp…

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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)	3.86	9.72	-15.24	1	4	0	51	328.799	4	↓ MOL2 SDF SMILES Flexibase

14015767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-3,5-dimethylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-chloro-3,5-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)	4.24	10.28	-15.29	1	4	0	51	342.826	4	↓ MOL2 SDF SMILES Flexibase

14015771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylethyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [2-(1-methylethyl)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)	3.80	10.58	-15.19	1	4	0	51	322.408	5	↓ MOL2 SDF SMILES Flexibase

14015774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylpropyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [2-(1-methylpropyl)…

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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)	4.14	11.23	-15.14	1	4	0	51	336.435	6	↓ MOL2 SDF SMILES Flexibase

14015777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-(1-methylpropyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [2-(1-methylpropyl)…

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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)	4.14	11.23	-15.17	1	4	0	51	336.435	6	↓ MOL2 SDF SMILES Flexibase

14015780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2,4-dimethylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (2,4-dimethylphenox…

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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)	3.63	9.99	-15.2	1	4	0	51	308.381	4	↓ MOL2 SDF SMILES Flexibase

14015783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylethyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [4-(1-methylethyl)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)	4.32	10.54	-15.09	1	4	0	51	322.408	5	↓ MOL2 SDF SMILES Flexibase

14015786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenepropanoic acid, (1,3-dihydro-2H-inden-2-ylidene)hydrazide benzenepropanoic acid, (1,3-dihy…

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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)	3.45	9.51	-11.01	1	3	0	41	278.355	4	↓ MOL2 SDF SMILES Flexibase

14015789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, phenoxy-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, phenoxy-, (1,3-dihy…

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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)	2.81	8.61	-15.56	1	4	0	51	280.327	4	↓ MOL2 SDF SMILES Flexibase

14015792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2,4-dichlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (2,4-dichlorophenox…

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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)	4.09	9.65	-17.27	1	4	0	51	349.217	4	↓ MOL2 SDF SMILES Flexibase

14015795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-chlorophenoxy)-,…

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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)	3.49	9.13	-15.24	1	4	0	51	314.772	4	↓ MOL2 SDF SMILES Flexibase

14015797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzeneacetic acid, 4-methoxy-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide benzeneacetic acid, 4-methoxy-, …

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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)	2.99	8.01	-14.37	1	4	0	51	294.354	4	↓ MOL2 SDF SMILES Flexibase

14015799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzeneacetic acid, (1,3-dihydro-2H-inden-2-ylidene)hydrazide benzeneacetic acid, (1,3-dihydro…

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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)	2.93	8.71	-12.67	1	3	0	41	264.328	3	↓ MOL2 SDF SMILES Flexibase

14015801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-methylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (2-methylphenoxy)-,…

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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)	3.21	9.33	-15.22	1	4	0	51	294.354	4	↓ MOL2 SDF SMILES Flexibase

14015803

Analogs

8226454

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-methylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-methylphenoxy)-,…

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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)	3.26	9.29	-15.46	1	4	0	51	294.354	4	↓ MOL2 SDF SMILES Flexibase

14015806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-chloro-2-methylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-chloro-2-methylp…

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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)	3.86	9.84	-14.92	1	4	0	51	328.799	4	↓ MOL2 SDF SMILES Flexibase

14015809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanoic acid, 2-(2,4-dichlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide propanoic acid, 2-(2,4-dichlorop…

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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)	4.46	10.25	-16.5	1	4	0	51	363.244	4	↓ MOL2 SDF SMILES Flexibase

14015812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propanoic acid, 2-(2,4-dichlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide propanoic acid, 2-(2,4-dichlorop…

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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)	4.46	10.23	-16.52	1	4	0	51	363.244	4	↓ MOL2 SDF SMILES Flexibase

14015815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butanoic acid, 4-(2,4-dichlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide butanoic acid, 4-(2,4-dichloroph…

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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	10.17	-16.53	1	4	0	51	377.271	6	↓ MOL2 SDF SMILES Flexibase

14015818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-bromo-3-methylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-bromo-3-methylph…

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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)	3.99	9.81	-15.21	1	4	0	51	373.25	4	↓ MOL2 SDF SMILES Flexibase

14015821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [5-methyl-2-(1-methylethyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [5-methyl-2-(1-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)	4.22	11.25	-15	1	4	0	51	336.435	5	↓ MOL2 SDF SMILES Flexibase

14015824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-bromo-4-ethylphenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (2-bromo-4-ethylphe…

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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)	4.46	10.69	-17.15	1	4	0	51	387.277	5	↓ MOL2 SDF SMILES Flexibase

14015827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (4-bromo-2-chlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (4-bromo-2-chloroph…

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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)	4.22	9.76	-17.13	1	4	0	51	393.668	4	↓ MOL2 SDF SMILES Flexibase

14015830

Analogs

8557229

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [2-bromo-4-(1-methylethyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [2-bromo-4-(1-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)	5.06	11.18	-16.93	1	4	0	51	401.304	5	↓ MOL2 SDF SMILES Flexibase

14015833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylpropyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [4-(1-methylpropyl)…

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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	11.19	-14.98	1	4	0	51	336.435	6	↓ MOL2 SDF SMILES Flexibase

14015836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, [4-(1-methylpropyl)phenoxy]-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, [4-(1-methylpropyl)…

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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	11.19	-14.96	1	4	0	51	336.435	6	↓ MOL2 SDF SMILES Flexibase

14015839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: acetic acid, (2-bromo-4-chlorophenoxy)-, (1,3-dihydro-2H-inden-2-ylidene)hydrazide acetic acid, (2-bromo-4-chloroph…

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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)	4.22	9.76	-17.09	1	4	0	51	393.668	4	↓ MOL2 SDF SMILES Flexibase

68892413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(indan-2-ylideneamino)oxyacetic 2-(indan-2-ylideneamino)oxyacetic

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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	7.23	-48.59	0	4	-1	62	204.205	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 231709
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 = 231709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=231709&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": "231709"        

    });
</script>

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