ZINC 12

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ZINC Item

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40332676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-methyl-N-[[(3S)-tetrah…

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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)	-0.52	-1.67	-13.51	3	7	0	99	260.319	4	↓ MOL2 SDF SMILES Flexibase

40332677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-methyl-N-[[(3R)-tetrah…

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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)	-0.52	-1.65	-13.9	3	7	0	99	260.319	4	↓ MOL2 SDF SMILES Flexibase

40332678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-[[(3S)-tetrahy…

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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)	-0.15	-0.79	-13.33	3	7	0	99	274.346	5	↓ MOL2 SDF SMILES Flexibase

40332679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-[[(3R)-tetrahy…

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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)	-0.15	-0.78	-13.67	3	7	0	99	274.346	5	↓ MOL2 SDF SMILES Flexibase

40332680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-propyl-N-[[(3S)-tetrah…

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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)	0.36	-0.03	-12.95	3	7	0	99	288.373	6	↓ MOL2 SDF SMILES Flexibase

40332681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-propyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-1-propyl-N-[[(3R)-tetrah…

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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)	0.36	-0.02	-13.29	3	7	0	99	288.373	6	↓ MOL2 SDF SMILES Flexibase

40338642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-1-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N-ethyl-1-methyl-N-[[(3S…

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)	0.10	1.05	-14.25	2	7	0	90	288.373	5	↓ MOL2 SDF SMILES Flexibase

40338644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-1-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N-ethyl-1-methyl-N-[[(3R…

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)	0.10	0.8	-12.83	2	7	0	90	288.373	5	↓ MOL2 SDF SMILES Flexibase

40338648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N,1-diethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N,1-diethyl-N-[[(3S)-tet…

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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)	0.47	1.56	-12.35	2	7	0	90	302.4	6	↓ MOL2 SDF SMILES Flexibase

40338650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N,1-diethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N,1-diethyl-N-[[(3R)-tet…

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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)	0.47	1.52	-12	2	7	0	90	302.4	6	↓ MOL2 SDF SMILES Flexibase

40338654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-1-propyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N-ethyl-1-propyl-N-[[(3S…

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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)	0.98	2.32	-11.9	2	7	0	90	316.427	7	↓ MOL2 SDF SMILES Flexibase

40338656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-1-propyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 3-amino-N-ethyl-1-propyl-N-[[(3R…

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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)	0.98	2.28	-11.7	2	7	0	90	316.427	7	↓ MOL2 SDF SMILES Flexibase

69739994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-N-ethyl-3,5-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 1-tert-butyl-N-ethyl-3,5-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)	2.12	4.94	-13.2	0	6	0	64	343.493	6	↓ MOL2 SDF SMILES Flexibase

69739995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-N-ethyl-3,5-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 1-tert-butyl-N-ethyl-3,5-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)	2.12	4.72	-12.1	0	6	0	64	343.493	6	↓ MOL2 SDF SMILES Flexibase

48979196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 1,3,5-trimethyl-N-[[(3S)-tetrahy…

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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)	0.31	0.67	-12.82	1	6	0	73	273.358	4	↓ MOL2 SDF SMILES Flexibase

48979199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 1,3,5-trimethyl-N-[[(3R)-tetrahy…

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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)	0.31	0.7	-13.35	1	6	0	73	273.358	4	↓ MOL2 SDF SMILES Flexibase

48979233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1,3-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 5-chloro-1,3-dimethyl-N-[[(3S)-t…

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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)	0.89	0.49	-10.17	1	6	0	73	293.776	4	↓ MOL2 SDF SMILES Flexibase

48979236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1,3-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-sulfonamide 5-chloro-1,3-dimethyl-N-[[(3R)-t…

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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)	0.89	0.5	-10.79	1	6	0	73	293.776	4	↓ MOL2 SDF SMILES Flexibase

37839017

Analogs

36198947
36227201
36227200
36199335
35651844

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[ethyl-[[(3S)-tetrahydrofuran-3-yl]methyl]sulfamoyl]pyrazol-1-yl]acetic 2-[4-[ethyl-[[(3S)-tetrahydrofur…

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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)	-0.26	3.03	-54.25	0	8	-1	105	316.359	7	↓ MOL2 SDF SMILES Flexibase

37839018

Analogs

36198947
36227201
36227200
36199335
35651844

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[ethyl-[[(3R)-tetrahydrofuran-3-yl]methyl]sulfamoyl]pyrazol-1-yl]acetic 2-[4-[ethyl-[[(3R)-tetrahydrofur…

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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)	-0.26	2.83	-52.27	0	8	-1	105	316.359	7	↓ MOL2 SDF SMILES Flexibase

37841008

Analogs

37841009
37841014
37841015
37840979
37840978

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-N-[[(3S)-tetrahydrofuran…

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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)	0.42	0.75	-13.06	1	6	0	75	259.331	5	↓ MOL2 SDF SMILES Flexibase

37841009

Analogs

37841014
37841015
37841008
37840979
37840978

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-N-[[(3R)-tetrahydrofuran…

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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)	0.42	0.54	-11.75	1	6	0	75	259.331	5	↓ MOL2 SDF SMILES Flexibase

37841010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3,5-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-3,5-dimethyl-N-[[(3S)-te…

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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)	0.87	1.94	-12.37	1	6	0	75	287.385	5	↓ MOL2 SDF SMILES Flexibase

37841011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3,5-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-3,5-dimethyl-N-[[(3R)-te…

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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)	0.87	1.72	-10.88	1	6	0	75	287.385	5	↓ MOL2 SDF SMILES Flexibase

37841014

Analogs

37840972
37250445
36200438
32120685

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-methyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-5-methyl-N-[[(3S)-tetrah…

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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)	0.65	1.05	-13.57	1	6	0	75	273.358	5	↓ MOL2 SDF SMILES Flexibase

37841015

Analogs

37840972
37250445
36200438
32120685

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-methyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-sulfonamide N-ethyl-5-methyl-N-[[(3R)-tetrah…

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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)	0.65	0.93	-12.73	1	6	0	75	273.358	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14209
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 = 14209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14209&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": "14209"        

    });
</script>

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