ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2788551

Analogs

2788552
4911642
4911646

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-butoxyphenyl)-6,7-dimethyl-3,4-dihydrocarbostyril (4S)-4-(2-butoxyphenyl)-6,7-dime…

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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)	5.01	10.34	-7.17	1	3	0	38	323.436	5	↓ MOL2 SDF SMILES Flexibase

2788552

Analogs

4911642
4911646
2788551

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-butoxyphenyl)-6,7-dimethyl-3,4-dihydrocarbostyril (4R)-4-(2-butoxyphenyl)-6,7-dime…

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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)	5.01	1.23	-7.18	1	3	0	38	323.436	5	↓ MOL2 SDF SMILES Flexibase

65492167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-N-[(4R)-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-7-yl]acetamide 2-(dimethylamino)-N-[(4R)-2-oxo-…

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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)	3.16	8.39	-46.31	3	5	1	63	392.401	5	↓ MOL2 SDF SMILES Flexibase

65492170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-N-[(4S)-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-7-yl]acetamide 2-(dimethylamino)-N-[(4S)-2-oxo-…

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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)	3.16	8.41	-46.4	3	5	1	63	392.401	5	↓ MOL2 SDF SMILES Flexibase

65492274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chloro-4-fluoro-phenyl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one (4S)-4-(2-chloro-4-fluoro-phenyl…

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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)	3.46	7.23	-9.01	1	4	0	48	349.789	5	↓ MOL2 SDF SMILES Flexibase

65492278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chloro-4-fluoro-phenyl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one (4R)-4-(2-chloro-4-fluoro-phenyl…

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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)	3.46	7.25	-8.82	1	4	0	48	349.789	5	↓ MOL2 SDF SMILES Flexibase

65492455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4S)-4-(4-fluoro-3-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy]acetic 2-[[(4S)-4-(4-fluoro-3-methoxy-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)	2.19	7.46	-53.57	1	6	-1	88	344.318	5	↓ MOL2 SDF SMILES Flexibase

65492458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4R)-4-(4-fluoro-3-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy]acetic 2-[[(4R)-4-(4-fluoro-3-methoxy-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)	2.19	7.46	-53.58	1	6	-1	88	344.318	5	↓ MOL2 SDF SMILES Flexibase

65493562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-N-methyl-benzenesulfonamide 4-[(4S)-7-hydroxy-6-methoxy-2-ox…

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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)	1.15	0.55	-19.05	3	7	0	105	362.407	4	↓ MOL2 SDF SMILES Flexibase

65493564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-N-methyl-benzenesulfonamide 4-[(4R)-7-hydroxy-6-methoxy-2-ox…

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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)	1.15	0.55	-18.9	3	7	0	105	362.407	4	↓ MOL2 SDF SMILES Flexibase

65494872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-4-[(4R)-7-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxy]acetamide 2-[2-chloro-4-[(4R)-7-methoxy-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)	2.57	5.23	-18.12	3	6	0	91	374.824	5	↓ MOL2 SDF SMILES Flexibase

65494877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-chloro-4-[(4S)-7-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl]phenoxy]acetamide 2-[2-chloro-4-[(4S)-7-methoxy-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)	2.57	5.25	-18.13	3	6	0	91	374.824	5	↓ MOL2 SDF SMILES Flexibase

65499817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-allyl-5-ethoxy-4-methoxy-phenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one (4S)-4-(3-allyl-5-ethoxy-4-metho…

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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)	3.05	6.59	-14.15	2	6	0	77	383.444	7	↓ MOL2 SDF SMILES Flexibase

65499823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-allyl-5-ethoxy-4-methoxy-phenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one (4R)-4-(3-allyl-5-ethoxy-4-metho…

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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)	3.05	6.59	-14.86	2	6	0	77	383.444	7	↓ MOL2 SDF SMILES Flexibase

65501435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4R)-4-(5-isopropyl-2-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy]acetic 2-[[(4R)-4-(5-isopropyl-2-methox…

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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	9.41	-49.22	1	6	-1	88	368.409	6	↓ MOL2 SDF SMILES Flexibase

65501438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4S)-4-(5-isopropyl-2-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy]acetic 2-[[(4S)-4-(5-isopropyl-2-methox…

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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	9.4	-49.16	1	6	-1	88	368.409	6	↓ MOL2 SDF SMILES Flexibase

65504696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-7-butoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl]benzoic 4-[(4R)-7-butoxy-2-oxo-3,4-dihyd…

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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)	4.15	9.62	-57.55	1	5	-1	78	338.383	6	↓ MOL2 SDF SMILES Flexibase

65504703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-7-butoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl]benzoic 4-[(4S)-7-butoxy-2-oxo-3,4-dihyd…

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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)	4.15	9.63	-57.61	1	5	-1	78	338.383	6	↓ MOL2 SDF SMILES Flexibase

65508568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4-(3-chloro-4-hydroxy-5-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide N-[(4R)-4-(3-chloro-4-hydroxy-5-…

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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)	2.13	3.82	-21.65	3	6	0	88	360.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.74	-63.27	2	6	-1	90	359.789	3	↓ MOL2 SDF SMILES Flexibase

65508570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4-(3-chloro-4-hydroxy-5-methoxy-phenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide N-[(4S)-4-(3-chloro-4-hydroxy-5-…

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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)	2.13	3.82	-20.41	3	6	0	88	360.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.74	-60.66	2	6	-1	90	359.789	3	↓ MOL2 SDF SMILES Flexibase

65526559

Analogs

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Popular Name: N-[(4R)-4-(4-fluoro-3-methoxy-phenyl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide N-[(4R)-4-(4-fluoro-3-methoxy-ph…

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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	5.74	-14.03	2	6	0	77	372.396	5	↓ MOL2 SDF SMILES Flexibase

65526560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4-(4-fluoro-3-methoxy-phenyl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide N-[(4S)-4-(4-fluoro-3-methoxy-ph…

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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	5.76	-14.95	2	6	0	77	372.396	5	↓ MOL2 SDF SMILES Flexibase

65527161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chloro-4-fluoro-phenyl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one (4S)-4-(2-chloro-4-fluoro-phenyl…

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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)	3.88	5.62	-7.57	2	3	0	49	305.736	1	↓ MOL2 SDF SMILES Flexibase

65527163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chloro-4-fluoro-phenyl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one (4R)-4-(2-chloro-4-fluoro-phenyl…

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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)	3.88	5.64	-7.34	2	3	0	49	305.736	1	↓ MOL2 SDF SMILES Flexibase

65528026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-4-(2-allyloxyphenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxy-acetamide N-[(4S)-4-(2-allyloxyphenyl)-8-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)	2.00	8.14	-15.32	2	6	0	77	380.444	7	↓ MOL2 SDF SMILES Flexibase

65528027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4-(2-allyloxyphenyl)-8-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxy-acetamide N-[(4R)-4-(2-allyloxyphenyl)-8-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)	2.00	8.13	-15.48	2	6	0	77	380.444	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 236263
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 = 236263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=236263&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": "236263"        

    });
</script>

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