ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35893574

Analogs

35893577
35893579
35893581

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(2-fluorophenyl)-N-(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)	3.35	8.2	-11.28	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.47	-47.73	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893577

Analogs

35893579
35893581
35893574

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(2-fluorophenyl)-N-(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)	3.35	8.5	-14.49	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.78	-48.37	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893579

Analogs

35893581
35893574
35893577

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(2-fluorophenyl)-N-(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)	3.35	8.92	-10.15	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	11.2	-47.16	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893581

Analogs

35893574
35893577
35893579

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(2-fluorophenyl)-N-(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)	3.35	8.2	-12.45	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	10.47	-49.43	2	6	1	49	453.582	6	↓ MOL2 SDF SMILES Flexibase

35893838

Analogs

35893840
35893842
35893845

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(2-chlorophenyl)-N-(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)	3.86	8.88	-10.1	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893840

Analogs

35893842
35893845
35893838

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(2-chlorophenyl)-N-(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)	3.86	9.19	-12.34	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893842

Analogs

35893845
35893838
35893840

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(2-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(2-chlorophenyl)-N-(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)	3.86	9.61	-9.13	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893845

Analogs

35893838
35893840
35893842

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(2-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(2-chlorophenyl)-N-(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)	3.86	8.88	-10.61	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893873

Analogs

35893875
35893877
35893880

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(4-chlorophenyl)-N-(3…

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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)	3.91	8.2	-9.97	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893875

Analogs

35893877
35893880
35893873

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(4-chlorophenyl)-N-(3…

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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)	3.91	8.51	-12.03	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893877

Analogs

35893880
35893873
35893875

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(4-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(4-chlorophenyl)-N-(3…

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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)	3.91	8.97	-11.34	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893880

Analogs

35893873
35893875
35893877

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(4-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(4-chlorophenyl)-N-(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)	3.91	8.19	-10.04	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893907

Analogs

35893909
35893911
35893914

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(3-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(3-chlorophenyl)-N-(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)	3.89	8.21	-9.51	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893909

Analogs

35893911
35893914
35893907

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(3-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(3-chlorophenyl)-N-(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)	3.89	8.52	-12.49	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893911

Analogs

35893914
35893907
35893909

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(3-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(3-chlorophenyl)-N-(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)	3.89	8.96	-11.94	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893914

Analogs

35893907
35893909
35893911

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(3-chlorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(3-chlorophenyl)-N-(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)	3.89	8.19	-9.57	1	6	0	48	469.029	6	↓ MOL2 SDF SMILES Flexibase

35893943

Analogs

35893945
35893948
35893950

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-3-(4-fluorophenyl)-N-(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)	3.40	7.75	-10.64	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase

35893945

Analogs

35893948
35893950
35893943

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-3-(4-fluorophenyl)-N-(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)	3.40	8.05	-12.64	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase

35893948

Analogs

35893950
35893943
35893945

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(4-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5S)-3-(4-fluorophenyl)-N-(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)	3.40	8.51	-12.09	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase

35893950

Analogs

35893943
35893945
35893948

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(4-fluorophenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,5R)-3-(4-fluorophenyl)-N-(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)	3.40	7.74	-10.7	1	6	0	48	452.574	6	↓ MOL2 SDF SMILES Flexibase

35894003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(3-morpholinopropyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5S)-N-(3-morpholinopropyl)-…

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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)	3.23	8.47	-11.67	1	6	0	48	434.584	6	↓ MOL2 SDF SMILES Flexibase

35894078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(3-methoxyphenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5 (4aR,5S)-3-(3-methoxyphenyl)-N-(…

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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	7.77	-12.81	1	7	0	57	464.61	7	↓ MOL2 SDF SMILES Flexibase

35894090

Analogs

35894084

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]q (4aR,5S)-3-(5-chloro-2-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)	3.89	8.73	-11.14	1	7	0	57	499.055	7	↓ MOL2 SDF SMILES Flexibase

35894662

Analogs

35870949
35555277

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-(4-fluorophenyl)-N-(3-morpholinopropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aR,5S)-3-(4-fluorophenyl)-N-(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)	3.33	9.23	-16.63	1	9	0	94	497.571	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41462
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 = 41462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41462&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": "41462"        

    });
</script>

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