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ZINC Item

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52573084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl-metha 1-[2-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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)	1.72	4.16	-42.47	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.39	-107.25	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl-metha 1-[2-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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)	1.72	3.72	-41.69	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	5.9	-106.01	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]ethanam N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.09	5.03	-41.35	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.26	-107.53	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]ethanam N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.09	4.59	-40.56	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.77	-106.06	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.60	5.78	-42.22	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.01	-109.45	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.60	5.34	-41.38	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.52	-107.95	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[2-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.39	5.55	-39.9	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.78	-107.1	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[2-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.39	5.1	-38.9	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.28	-105.41	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]-N-met 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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)	1.94	5.01	-40.44	2	4	1	42	279.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	7.24	-91.86	3	4	2	43	280.412	4	↓ MOL2 SDF SMILES Flexibase

52573095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]-N-met 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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)	1.94	4.88	-40.54	2	4	1	42	279.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	7.06	-93.14	3	4	2	43	280.412	4	↓ MOL2 SDF SMILES Flexibase

52573096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]methy N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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	5.87	-39.54	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.1	-91.62	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]methy N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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	5.73	-39.71	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	7.91	-92.97	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl-metha 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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)	2.03	4.34	-39.97	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.58	-90.26	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]-N-methyl-metha 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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)	2.03	4.22	-39.58	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.41	-91.63	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]ethanam N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.40	5.21	-39.1	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.44	-90.18	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]ethanam N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.40	5.08	-38.65	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.27	-91.45	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]propan- N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.91	5.97	-39.93	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.19	-91.65	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]propan- N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.91	5.83	-39.49	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.02	-92.94	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]propan- N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.70	5.73	-37.64	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.96	-89.19	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methyl]propan- N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.70	5.6	-37.2	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.79	-90.52	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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)	1.66	2.47	-45.53	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.71	-95.24	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-furyl]methanamine [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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)	1.66	2.34	-45.02	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.54	-96.51	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]methanam [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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)	1.57	3.14	-45.78	3	4	1	53	265.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.72	-4.39	2	4	0	52	264.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.37	-96.74	4	4	2	54	266.385	3	↓ MOL2 SDF SMILES Flexibase

52573113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-2-methyl-3-furyl]methanam [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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)	1.57	3.01	-46.03	3	4	1	53	265.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.59	-4.32	2	4	0	52	264.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	5.19	-98	4	4	2	54	266.385	3	↓ MOL2 SDF SMILES Flexibase

52573114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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)	1.34	2.28	-48.16	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.86	-4.18	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.51	-113.23	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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)	1.34	1.85	-47.32	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.41	-4.1	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.02	-112.06	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]methanam [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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)	2.03	3.1	-45.74	3	4	1	53	265.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.33	-95.38	4	4	2	54	266.385	3	↓ MOL2 SDF SMILES Flexibase

52573145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]methanam [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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)	2.03	2.97	-45.26	3	4	1	53	265.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.15	-96.63	4	4	2	54	266.385	3	↓ MOL2 SDF SMILES Flexibase

52573158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a…

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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)	1.34	2.31	-45.56	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.9	-4.58	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.55	-95.1	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methanamine [5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a…

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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)	1.34	2.18	-45.39	3	4	1	53	251.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	1.78	-4.39	2	4	0	52	250.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.36	-96.2	4	4	2	54	252.358	3	↓ MOL2 SDF SMILES Flexibase

52573160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl-metha 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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)	1.72	4.18	-40.07	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.41	-92.58	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]-N-methyl-metha 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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)	1.72	4.05	-40.21	2	4	1	42	265.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	6.23	-93.84	3	4	2	43	266.385	4	↓ MOL2 SDF SMILES Flexibase

52573162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]ethanam N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.09	5.04	-39.28	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.28	-92.35	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]ethanam N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.09	4.91	-39.42	2	4	1	42	279.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.09	-93.61	3	4	2	43	280.412	5	↓ MOL2 SDF SMILES Flexibase

52573164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.60	5.79	-40.19	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.03	-94.03	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.60	5.66	-40.38	2	4	1	42	293.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.85	-95.29	3	4	2	43	294.439	6	↓ MOL2 SDF SMILES Flexibase

52573166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.39	5.57	-37.98	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.81	-91.85	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-furyl]methyl]propan- N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.39	5.44	-38.12	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.63	-93.15	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573248

Analogs

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Popular Name: 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]-N-met 1-[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,…

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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)	2.41	4.97	-40.05	2	4	1	42	279.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.2	-90.18	3	4	2	43	280.412	4	↓ MOL2 SDF SMILES Flexibase

52573249

Analogs

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Popular Name: 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]-N-met 1-[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,…

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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)	2.41	4.84	-39.64	2	4	1	42	279.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.02	-91.5	3	4	2	43	280.412	4	↓ MOL2 SDF SMILES Flexibase

52573250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]methy N-[[5-[[(4aS,8aS)-2,3,4a,5,6,7,8…

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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)	2.78	5.83	-39.15	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.06	-89.93	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

52573251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-3-methyl-2-furyl]methy N-[[5-[[(4aS,8aR)-2,3,4a,5,6,7,8…

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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)	2.78	5.7	-38.63	2	4	1	42	293.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.88	-91.27	3	4	2	43	294.439	5	↓ MOL2 SDF SMILES Flexibase

69483960

Analogs

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Popular Name: ethyl ethyl

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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)	2.37	5.78	-6.31	0	5	0	52	293.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.02	-30.07	1	5	1	53	294.371	5	↓ MOL2 SDF SMILES Flexibase

69483961

Analogs

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Popular Name: ethyl ethyl

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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)	2.37	5.4	-6.47	0	5	0	52	293.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	7.58	-32.65	1	5	1	53	294.371	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 259707
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 = 259707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=259707&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": "259707"        

    });
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