ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35636089

Analogs

38287828
44608187
22046242
22046246
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aR,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2S,4aR,6R,7S,8R,8aS)-7-acetami…

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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)	1.79	6.02	-14.62	2	8	0	103	413.426	5	↓ MOL2 SDF SMILES Flexibase

35636091

Analogs

38287828
44608187
22046242
22046246
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2S,4aS,6R,7S,8R,8aS)-7-acetami…

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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)	1.79	6.06	-16.12	2	8	0	103	413.426	5	↓ MOL2 SDF SMILES Flexibase

35636093

Analogs

38287828
44608187
22046242
22046246
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4aR,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2R,4aR,6R,7S,8R,8aS)-7-acetami…

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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)	1.79	6.44	-15.93	2	8	0	103	413.426	5	↓ MOL2 SDF SMILES Flexibase

35636095

Analogs

38287828
44608187
22046242
22046246
22046251

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4aS,6R,7S,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxi [(2R,4aS,6R,7S,8R,8aS)-7-acetami…

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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)	1.79	6.47	-14.62	2	8	0	103	413.426	5	↓ MOL2 SDF SMILES Flexibase

35636202

Analogs

44127324

Draw Identity 99% 90% 80% 70%

Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-��-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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)	0.04	0.75	-16.53	2	8	0	95	353.371	4	↓ MOL2 SDF SMILES Flexibase

35636204

Analogs

22047168
22047173
22047178
22047183

Draw Identity 99% 90% 80% 70%

Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-��-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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)	0.04	1.48	-8.63	2	8	0	95	353.371	4	↓ MOL2 SDF SMILES Flexibase

35636268

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6S,7S,8R,8aS)-6-allyl…

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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)	0.62	1.91	-8.43	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636272

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	2.69	-9.57	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636274

Analogs

22047882
22047888
22047892
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aS,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	2.78	-11.16	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aR,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	3.11	-10.6	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aS,6R,7S,8R,8aS)-6-allyl…

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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)	0.62	3.72	-13.25	2	7	0	86	349.383	5	↓ MOL2 SDF SMILES Flexibase

35636409

Analogs

38599919
38599922
38599925
38599927
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7R,8S,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7R,8S,8aR)-8-allyl…

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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)	2.84	9.67	-12.29	1	7	0	75	439.508	8	↓ MOL2 SDF SMILES Flexibase

35636411

Analogs

38599919
38599922
38599925
38599927
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8S,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7S,8S,8aR)-8-allyl…

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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)	2.84	10.16	-9.21	1	7	0	75	439.508	8	↓ MOL2 SDF SMILES Flexibase

35636413

Analogs

38599919
38599922
38599925
38599927
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7R,8R,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7R,8R,8aR)-8-allyl…

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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)	2.84	9.5	-14.96	1	7	0	75	439.508	8	↓ MOL2 SDF SMILES Flexibase

35636415

Analogs

38599919
38599922
38599925
38599927
44699094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,6S,7S,8R,8aR)-8-allyloxy-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]di N-[(2S,4aR,6S,7S,8R,8aR)-8-allyl…

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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)	2.84	9.72	-10.47	1	7	0	75	439.508	8	↓ MOL2 SDF SMILES Flexibase

35636429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R,4aS,6R,7R,8R,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2R)-2-[[(2R,4aS,6R,7R,8R,8aR)-7…

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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)	1.80	9.51	-57.27	1	9	-1	115	470.498	8	↓ MOL2 SDF SMILES Flexibase

35636431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R,4aS,6R,7R,8S,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2R)-2-[[(2R,4aS,6R,7R,8S,8aR)-7…

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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)	1.80	8.86	-54.33	1	9	-1	115	470.498	8	↓ MOL2 SDF SMILES Flexibase

35636433

Analogs

38600417
38600420
38600423
38600426
44699125

Draw Identity 99% 90% 80% 70%

Popular Name: BenzylN-Acetyl-4,6-O-benzylidene-��-D-muramicAcidMethylEster BenzylN-Acetyl-4,6-O-benzylidene…

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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)	2.42	9.7	-12.44	1	9	0	102	485.533	9	↓ MOL2 SDF SMILES Flexibase

35636435

Analogs

38600417
38600420
38600423
38600426
44699125

Draw Identity 99% 90% 80% 70%

Popular Name: BenzylN-Acetyl-4,6-O-benzylidene-��-D-muramicAcidMethylEster BenzylN-Acetyl-4,6-O-benzylidene…

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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)	2.42	9.09	-14.06	1	9	0	102	485.533	9	↓ MOL2 SDF SMILES Flexibase

35636437

Analogs

38600417
38600420
38600423
38600426
44699125

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)	2.42	9.58	-14.29	1	9	0	102	485.533	9	↓ MOL2 SDF SMILES Flexibase

35636439

Analogs

38600417
38600420
38600423
38600426
44699125

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)	2.42	8.94	-11.25	1	9	0	102	485.533	9	↓ MOL2 SDF SMILES Flexibase

35636451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7R,8R,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7R,8R,8aR)-6,7-dibenz…

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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)	4.22	11.18	-7.7	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636453

Analogs

22050264
22050268
22050273
22050278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7S,8R,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7S,8R,8aR)-6,7-dibenz…

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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)	4.22	11.29	-8.86	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636455

Analogs

22050264
22050268
22050273
22050278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7R,8S,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7R,8S,8aR)-6,7-dibenz…

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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)	4.22	10.63	-9.21	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636456

Analogs

38599844
38599849
38599853
38599856
22050264

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6S,7S,8S,8aR)-6,7-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (2S,4aR,6S,7S,8S,8aR)-6,7-dibenz…

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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)	4.22	11.04	-10.21	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8R,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8R,8aS)-6,8-dibenz…

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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	10.58	-8.85	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7S,8S,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8S,8aS)-6,8-dibenz…

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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	9.81	-9.19	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7R,8R,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7R,8R,8aS)-6,8-dibenz…

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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	9.96	-8.63	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,6R,7R,8S,8aS)-6,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (2R,4aS,6R,7R,8S,8aS)-6,8-dibenz…

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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	9.78	-9.64	1	6	0	66	448.515	7	↓ MOL2 SDF SMILES Flexibase

35636466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7S,8S,8aR)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aR,6R,7S,8S,8aR)-6-benzylox…

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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)	2.01	4.48	-10	2	6	0	77	358.39	4	↓ MOL2 SDF SMILES Flexibase

35636472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7S,8R,8aS)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aS,6R,7S,8R,8aS)-6-benzylox…

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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)	2.01	3.95	-10.09	2	6	0	77	358.39	4	↓ MOL2 SDF SMILES Flexibase

35636474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7S,8R,8aS)-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (2S,4aR,6R,7S,8R,8aS)-6-benzylox…

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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)	2.01	3.88	-9.08	2	6	0	77	358.39	4	↓ MOL2 SDF SMILES Flexibase

35636478

Analogs

44699143
44699144
22050442
22050447

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,4aR,6R,7S,8R,8aS)-6-benzyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dio 2-[(2S,4aR,6R,7S,8R,8aS)-6-benzy…

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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)	3.64	11.69	-12.62	1	8	0	96	487.508	5	↓ MOL2 SDF SMILES Flexibase

35636480

Analogs

44699143
44699144
22050442
22050447

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4aR,6R,7S,8R,8aS)-6-benzyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dio 2-[(2R,4aR,6R,7S,8R,8aS)-6-benzy…

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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)	3.64	12.1	-13.02	1	8	0	96	487.508	5	↓ MOL2 SDF SMILES Flexibase

36124798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6R,7R,8R,8aR)-8-benzyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin (2S,4aS,6R,7R,8R,8aR)-8-benzylox…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-2-V	Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral	Viruses	4850	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	4850	0.28	Binding ≤ 10μM

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	5.82	-7.35	1	6	0	66	372.417	5	↓ MOL2 SDF SMILES Flexibase

36124800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,6R,7R,8R,8aR)-8-benzyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin (2S,4aR,6R,7R,8R,8aR)-8-benzylox…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-2-V	Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral	Viruses	4850	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	4850	0.28	Binding ≤ 10μM

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	5.71	-6.46	1	6	0	66	372.417	5	↓ MOL2 SDF SMILES Flexibase

36532771

Analogs

4288731

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2S)-2-[[(2R,4aS,6S,7R,8R,8aR)-7…

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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)	1.80	9.71	-56.43	1	9	-1	115	470.498	8	↓ MOL2 SDF SMILES Flexibase

36532773

Analogs

4288731

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S,4aS,6S,7R,8R,8aR)-7-acetamido-6-benzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d] (2S)-2-[[(2S,4aS,6S,7R,8R,8aR)-7…

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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)	1.80	10.1	-60.83	1	9	-1	115	470.498	8	↓ MOL2 SDF SMILES Flexibase

36533135

Analogs

36533136
16123949
16123952

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,6S,7R,8S,8aR)-7-acetamido-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox [(4aS,6S,7R,8S,8aR)-7-acetamido-…

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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)	-0.70	0.86	-14.15	2	8	0	103	303.311	3	↓ MOL2 SDF SMILES Flexibase

36533136

Analogs

36533135
16123949

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,6R,7R,8S,8aR)-7-acetamido-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox [(4aS,6R,7R,8S,8aR)-7-acetamido-…

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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)	-0.70	0.04	-15.12	2	8	0	103	303.311	3	↓ MOL2 SDF SMILES Flexibase

13424849

Analogs

4043100
4569039
4569040

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7R,8R,8aS)-6-(4-tert-butylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7R,8R,8aS)-6-(4-tert-…

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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)	2.61	4.96	-9.3	2	7	0	86	393.48	4	↓ MOL2 SDF SMILES Flexibase

13424850

Analogs

4043100
4569039
4569040

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7S,8R,8aS)-6-(4-tert-butylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7S,8R,8aS)-6-(4-tert-…

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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)	2.61	5.06	-17.58	2	7	0	86	393.48	4	↓ MOL2 SDF SMILES Flexibase

13424851

Analogs

4043100
4569039
4569040

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7R,8S,8aS)-6-(4-tert-butylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7R,8S,8aS)-6-(4-tert-…

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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)	2.61	5.96	-10.07	2	7	0	86	393.48	4	↓ MOL2 SDF SMILES Flexibase

13424852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7S,8S,8aS)-6-(4-tert-butylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7S,8S,8aS)-6-(4-tert-…

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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)	2.61	5.25	-20.63	2	7	0	86	393.48	4	↓ MOL2 SDF SMILES Flexibase

13424853

Analogs

4042772
4569035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7R,8R,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7R,8R,8aS)-6-(2,5-dim…

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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)	1.73	4.03	-9.8	2	7	0	86	365.426	3	↓ MOL2 SDF SMILES Flexibase

13424854

Analogs

4042772
4569035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7S,8R,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7S,8R,8aS)-6-(2,5-dim…

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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)	1.73	4.11	-17.42	2	7	0	86	365.426	3	↓ MOL2 SDF SMILES Flexibase

13424855

Analogs

4042772
4569035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7R,8S,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7R,8S,8aS)-6-(2,5-dim…

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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)	1.73	5.03	-10.41	2	7	0	86	365.426	3	↓ MOL2 SDF SMILES Flexibase

13424856

Analogs

4042772
4569035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7S,8S,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5 N-[(4aS,6R,7S,8S,8aS)-6-(2,5-dim…

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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)	1.73	4.25	-20.44	2	7	0	86	365.426	3	↓ MOL2 SDF SMILES Flexibase

13424857

Analogs

730296
4043821
4546294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(2-naphthyloxy)-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][ N-[(4aS,6R,7R,8R,8aS)-8-hydroxy-…

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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	4.92	-11.12	2	7	0	86	387.432	3	↓ MOL2 SDF SMILES Flexibase

13424858

Analogs

730296
4043821
4546294

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4aS,6R,7S,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(2-naphthyloxy)-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][ N-[(4aS,6R,7S,8R,8aS)-8-hydroxy-…

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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	5.02	-19.79	2	7	0	86	387.432	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4308
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 = 4308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4308&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": "4308"        

    });
</script>

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