ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2802998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(5-carbamoyl…

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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)	1.72	-1.13	-12.64	3	8	0	116	345.403	4	↓ MOL2 SDF SMILES Flexibase

2802999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(5-carbamoyl…

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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)	1.72	-1.13	-12.75	3	8	0	116	345.403	4	↓ MOL2 SDF SMILES Flexibase

2803031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.09	-0.77	-11.88	3	8	0	116	359.43	5	↓ MOL2 SDF SMILES Flexibase

2803032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.09	-0.77	-11.89	3	8	0	116	359.43	5	↓ MOL2 SDF SMILES Flexibase

2803192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5S)-5-tert-butyl-N-[1-(2,2,2-tr…

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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)	3.58	3.92	-13.68	1	6	0	72	370.375	5	↓ MOL2 SDF SMILES Flexibase

2803193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5R)-5-tert-butyl-N-[1-(2,2,2-tr…

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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)	3.58	3.92	-13.74	1	6	0	72	370.375	5	↓ MOL2 SDF SMILES Flexibase

2803871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5S)-5-methyl-N-[1-methyl-3-(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)	0.77	-0.85	-12.72	2	8	0	102	317.349	3	↓ MOL2 SDF SMILES Flexibase

2803872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5R)-5-methyl-N-[1-methyl-3-(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)	0.77	-0.85	-12.72	2	8	0	102	317.349	3	↓ MOL2 SDF SMILES Flexibase

2803896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-[1-(methoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-[1-(methoxym…

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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)	2.63	0.82	-9.46	1	7	0	82	332.404	5	↓ MOL2 SDF SMILES Flexibase

2803897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-[1-(methoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-[1-(methoxym…

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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)	2.63	0.82	-9.47	1	7	0	82	332.404	5	↓ MOL2 SDF SMILES Flexibase

2803938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-(1,5-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(1,5-dimethy…

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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)	2.88	2.1	-11.57	1	6	0	72	316.405	3	↓ MOL2 SDF SMILES Flexibase

2803939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-(1,5-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(1,5-dimethy…

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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)	2.88	2.1	-11.56	1	6	0	72	316.405	3	↓ MOL2 SDF SMILES Flexibase

2804022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-N-(1,5-dimethylpyrazol-4-yl…

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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)	1.55	1.18	-11.6	1	6	0	72	274.324	2	↓ MOL2 SDF SMILES Flexibase

2804023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-N-(1,5-dimethylpyrazol-4-yl…

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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)	1.55	1.17	-11.65	1	6	0	72	274.324	2	↓ MOL2 SDF SMILES Flexibase

2804025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[5-(dimethylcarbamoyl)-1-ethyl-pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxam (5R)-N-[5-(dimethylcarbamoyl)-1-…

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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)	1.39	0.82	-12.68	1	8	0	93	345.403	4	↓ MOL2 SDF SMILES Flexibase

2804026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[5-(dimethylcarbamoyl)-1-ethyl-pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxam (5S)-N-[5-(dimethylcarbamoyl)-1-…

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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)	1.39	0.87	-12.23	1	8	0	93	345.403	4	↓ MOL2 SDF SMILES Flexibase

2804031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-N-(3-carbamoyl-1-ethyl-pyra…

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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)	0.77	-1.69	-12.04	3	8	0	116	317.349	4	↓ MOL2 SDF SMILES Flexibase

2804032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-N-(3-carbamoyl-1-ethyl-pyra…

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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)	0.77	-1.7	-12.01	3	8	0	116	317.349	4	↓ MOL2 SDF SMILES Flexibase

2804086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-(1-ethyl-5-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(1-ethyl-5-m…

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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	2.18	-11.28	1	6	0	72	330.432	4	↓ MOL2 SDF SMILES Flexibase

2804087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-(1-ethyl-5-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(1-ethyl-5-m…

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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	2.14	-11.28	1	6	0	72	330.432	4	↓ MOL2 SDF SMILES Flexibase

2804499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[[(5R)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carbonyl]amino]pyrazole-3-carboxylic-acid-m 1-ethyl-4-[[(5R)-5-methyl-4,5,6,…

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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	2.23	-11.16	1	8	0	99	332.36	5	↓ MOL2 SDF SMILES Flexibase

2804500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-[[(5S)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carbonyl]amino]pyrazole-3-carboxylic-acid-m 1-ethyl-4-[[(5S)-5-methyl-4,5,6,…

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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	2.23	-11.14	1	8	0	99	332.36	5	↓ MOL2 SDF SMILES Flexibase

2805462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-methyl-N-[1-(2,2,2-triflu…

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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)	2.26	3	-13.8	1	6	0	72	328.294	4	↓ MOL2 SDF SMILES Flexibase

2805463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-methyl-N-[1-(2,2,2-triflu…

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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)	2.26	3	-13.79	1	6	0	72	328.294	4	↓ MOL2 SDF SMILES Flexibase

2805570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-N-(5-carbamoyl-1-methyl-pyr…

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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)	0.39	-2.06	-12.71	3	8	0	116	303.322	3	↓ MOL2 SDF SMILES Flexibase

2805571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-5-methyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-N-(5-carbamoyl-1-methyl-pyr…

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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)	0.39	-2.05	-12.76	3	8	0	116	303.322	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 242641
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 = 242641 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=242641&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": "242641"        

    });
</script>

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