ZINC 12

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ZINC Item

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37084643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(2-thienyl)propyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(2-thieny…

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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)	3.38	6.89	-8.12	1	4	0	43	286.404	4	↓ MOL2 SDF SMILES Flexibase

37084644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(2-thienyl)propyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(2-thieny…

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Activity (Go SEA)

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)	3.38	6.89	-8.12	1	4	0	43	286.404	4	↓ MOL2 SDF SMILES Flexibase

37084651

Analogs

37797436
48105197
48422485
22472781
30804664

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(5-methyl-2-thienyl)methyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(5-methyl-2-thie…

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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)	2.54	6.77	-8.82	1	4	0	43	272.377	3	↓ MOL2 SDF SMILES Flexibase

37084654

Analogs

48103132
48422485
24032750

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-thienyl)methyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(5-chloro-2-thienyl)methyl]-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)	3.12	6.56	-8.95	1	4	0	43	292.795	3	↓ MOL2 SDF SMILES Flexibase

37084713

Analogs

37797436
48105197
48422485
48543632
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-(2-thienylmethyl)pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-(2-thienylmethyl)…

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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)	2.32	5.94	-8.76	1	4	0	43	258.35	3	↓ MOL2 SDF SMILES Flexibase

37084720

Analogs

48422485
30804664
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(3-methyl-2-thienyl)methyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(3-methyl-2-thie…

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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)	2.69	6.51	-8.58	1	4	0	43	272.377	3	↓ MOL2 SDF SMILES Flexibase

37084745

Analogs

38002955
38002956
48422485
22472861
22895750

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-2-thienyl)methyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(5-bromo-2-thienyl)methyl]-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)	3.25	6.67	-8.97	1	4	0	43	337.246	3	↓ MOL2 SDF SMILES Flexibase

37084747

Analogs

24032750

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1S)-1-(5-chloro-2-thienyl)et…

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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	7.25	-8.5	1	4	0	43	306.822	3	↓ MOL2 SDF SMILES Flexibase

37084748

Analogs

24032750

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1R)-1-(5-chloro-2-thienyl)et…

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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	7.26	-8.47	1	4	0	43	306.822	3	↓ MOL2 SDF SMILES Flexibase

37084780

Analogs

41204406
41204408
48422485
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(5-methyl…

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Activity (Go SEA)

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)	3.10	7.46	-8.41	1	4	0	43	286.404	3	↓ MOL2 SDF SMILES Flexibase

37084782

Analogs

41204406
41204408
48422485
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(5-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.10	7.47	-8.44	1	4	0	43	286.404	3	↓ MOL2 SDF SMILES Flexibase

37084797

Analogs

37797436
48422485
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(2-thieny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.63	-8.36	1	4	0	43	272.377	3	↓ MOL2 SDF SMILES Flexibase

37084798

Analogs

37797436
48422485
22472781

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(2-thieny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.63	-8.34	1	4	0	43	272.377	3	↓ MOL2 SDF SMILES Flexibase

37084890

Analogs

48422485
48543632
22895750
22472781
22472861

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(4-bromo-2-thienyl)methyl]-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)	3.05	6.55	-8.91	1	4	0	43	337.246	3	↓ MOL2 SDF SMILES Flexibase

70090067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1-isopropyl-N-[(1R)-1-(3-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)	3.77	8.17	-7.5	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

70090068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1-isopropyl-N-[(1S)-1-(3-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)	3.77	8.16	-7.48	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

70091104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(3-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)	3.25	7.19	-8.3	1	4	0	43	286.404	3	↓ MOL2 SDF SMILES Flexibase

70091105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(3-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)	3.25	7.18	-8.3	1	4	0	43	286.404	3	↓ MOL2 SDF SMILES Flexibase

41204406

Analogs

41204408
37084780
37084782

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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)	3.67	8.25	-8.23	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

41204408

Analogs

41204406
37084780
37084782

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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)	3.67	8.26	-8.25	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

37235030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-1-isopropyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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	8.14	-7.86	1	4	0	43	365.3	4	↓ MOL2 SDF SMILES Flexibase

37235032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-1-isopropyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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	8.15	-7.85	1	4	0	43	365.3	4	↓ MOL2 SDF SMILES Flexibase

37304306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-2-methyl-1-(2-thienyl)propyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-2-methyl-1-…

Find On: PubMed — Wikipedia — Google

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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)	3.62	8.02	-8.67	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

37304307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-2-methyl-1-(2-thienyl)propyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-2-methyl-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)	3.62	8.08	-8.77	1	4	0	43	300.431	4	↓ MOL2 SDF SMILES Flexibase

37304331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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Activity (Go SEA)

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)	3.61	7.16	-8.64	1	4	0	43	351.273	3	↓ MOL2 SDF SMILES Flexibase

37304332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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)	3.61	7.17	-8.62	1	4	0	43	351.273	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 140002
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 = 140002 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=140002&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": "140002"        

    });
</script>

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