ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35369274

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.22	11.34	-13.29	0	6	0	94	397.434	4	↓ MOL2 SDF SMILES Flexibase

35369291

Analogs

39315403
39315414
16037662

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-2-(2-ethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile 3-acetyl-2-(2-ethoxyphenyl)-2,3-…

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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)	2.96	10.93	-8.51	0	5	0	77	383.451	4	↓ MOL2 SDF SMILES Flexibase

35369316

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.68	7.96	-9	2	6	0	96	452.308	4	↓ MOL2 SDF SMILES Flexibase

35369318

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.68	7.81	-10.37	2	6	0	96	452.308	4	↓ MOL2 SDF SMILES Flexibase

35369365

Analogs

35828582
35828583
35828584

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carbo (2S,3S,10bR)-1,1-dicyano-2-(3,4-…

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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)	2.44	6.06	-12.08	2	7	0	112	400.438	4	↓ MOL2 SDF SMILES Flexibase

35369367

Analogs

35828582
35828583
35828584

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bS)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carbo (2S,3S,10bS)-1,1-dicyano-2-(3,4-…

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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)	2.44	5.61	-12.67	2	7	0	112	400.438	4	↓ MOL2 SDF SMILES Flexibase

35895304

Analogs

35895306
35895308
35895310
39323258
39940523

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline (2R,3S,10bR)-3-(2,2-dimethylprop…

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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)	4.33	12.55	-18.87	0	7	0	114	426.476	4	↓ MOL2 SDF SMILES Flexibase

35895306

Analogs

35895308
35895310
39323258
39940523
35895304

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline (2R,3R,10bR)-3-(2,2-dimethylprop…

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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)	4.33	12.68	-12.82	0	7	0	114	426.476	4	↓ MOL2 SDF SMILES Flexibase

35895308

Analogs

35895310
39323258
39940523
35895304
35895306

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline (2S,3S,10bR)-3-(2,2-dimethylprop…

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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)	4.33	13.02	-11.4	0	7	0	114	426.476	4	↓ MOL2 SDF SMILES Flexibase

35895310

Analogs

39323258
39940523
35895304
35895306

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(4-nitrophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline (2S,3R,10bR)-3-(2,2-dimethylprop…

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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)	4.33	12.36	-24.81	0	7	0	114	426.476	4	↓ MOL2 SDF SMILES Flexibase

35895359

Analogs

35895361
35895363
35895364
35366039

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,10bR)-2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquin (2R,3S,10bR)-2-(3,4-dichlorophen…

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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)	5.66	12.81	-16.48	0	4	0	68	450.369	3	↓ MOL2 SDF SMILES Flexibase

35895361

Analogs

35895363
35895364
35895359
35366039

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquin (2R,3R,10bR)-2-(3,4-dichlorophen…

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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)	5.66	12.94	-8.92	0	4	0	68	450.369	3	↓ MOL2 SDF SMILES Flexibase

35895363

Analogs

35895364
35895359
35895361

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bR)-2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquin (2S,3S,10bR)-2-(3,4-dichlorophen…

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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)	5.66	13.26	-8.22	0	4	0	68	450.369	3	↓ MOL2 SDF SMILES Flexibase

35895364

Analogs

35895359
35895361

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,10bR)-2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquin (2S,3R,10bR)-2-(3,4-dichlorophen…

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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)	5.66	12.58	-17.86	0	4	0	68	450.369	3	↓ MOL2 SDF SMILES Flexibase

35895371

Analogs

35895373
35895374
35895376
35366041

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin (2S,3S,10bR)-3-(2,2-dimethylprop…

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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)	4.01	11.56	-9.62	0	4	0	68	399.469	3	↓ MOL2 SDF SMILES Flexibase

35895373

Analogs

35895374
35895376
35895371

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin (2S,3R,10bR)-3-(2,2-dimethylprop…

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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)	4.01	12.03	-12.02	0	4	0	68	399.469	3	↓ MOL2 SDF SMILES Flexibase

35895374

Analogs

35895376
35895371

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin (2R,3S,10bR)-3-(2,2-dimethylprop…

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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)	4.01	12.37	-9.24	0	4	0	68	399.469	3	↓ MOL2 SDF SMILES Flexibase

35895376

Analogs

35366041
35895371

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin (2R,3R,10bR)-3-(2,2-dimethylprop…

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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)	4.01	11.55	-13.58	0	4	0	68	399.469	3	↓ MOL2 SDF SMILES Flexibase

35895396

Analogs

35895397
35895399
35895401
35366045

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitr (2R,3S,10bR)-3-acetyl-2-(4-fluor…

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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	10.2	-13.13	0	4	0	68	357.388	2	↓ MOL2 SDF SMILES Flexibase

35895397

Analogs

35895399
35895401
35895396

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitr (2R,3R,10bR)-3-acetyl-2-(4-fluor…

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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	10.4	-9.99	0	4	0	68	357.388	2	↓ MOL2 SDF SMILES Flexibase

35895399

Analogs

35895401
35895396

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitr (2S,3S,10bR)-3-acetyl-2-(4-fluor…

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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	10.67	-9.64	0	4	0	68	357.388	2	↓ MOL2 SDF SMILES Flexibase

35895401

Analogs

35366045
35895396

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,10bR)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitr (2S,3R,10bR)-3-acetyl-2-(4-fluor…

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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	10.2	-23.01	0	4	0	68	357.388	2	↓ MOL2 SDF SMILES Flexibase

35895439

Analogs

12364933

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-[4-(trifluoromethyl)phenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a] (2R,3R,10bR)-3-(2,2-dimethylprop…

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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)	5.27	12.96	-10.05	0	4	0	68	449.476	4	↓ MOL2 SDF SMILES Flexibase

35895456

Analogs

36020612
35489182
35366061

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,10bR)-2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin (2R,3R,10bR)-2-(4-chlorophenyl)-…

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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)	5.05	12.48	-9.19	0	4	0	68	415.924	3	↓ MOL2 SDF SMILES Flexibase

35895461

Analogs

16034244
16034245

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,10bS)-2-(3-bromophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (2S,3R,10bS)-2-(3-bromophenyl)-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)	3.58	7.54	-12.17	2	5	0	94	419.282	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16373
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 = 16373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16373&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": "16373"        

    });
</script>

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