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ZINC Item

Suppliers, Protomers, & Similar Substances

20118740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(1-adamantyl)-3-[2-(1-piperidyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-(1-adamantyl)-3-[2-(…

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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)	3.78	11.71	-112.04	2	5	2	38	375.557	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.38	-47.69	1	5	1	37	374.549	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.44	-48.45	1	5	1	37	374.549	4	↓ MOL2 SDF SMILES Flexibase

20119266

Analogs

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Popular Name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3a,4,6,6a-tetrahydropyr (3aS,6aR)-3-[2-(4-fluorophenyl)e…

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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)	3.45	8.14	-20.95	1	6	0	61	386.471	7	↓ MOL2 SDF SMILES Flexibase

71524182

Analogs

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Popular Name: 6-[(3aS,6aR)-3-(3-morpholinopropyl)-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-5-yl]pyridine-2-c 6-[(3aS,6aR)-3-(3-morpholinoprop…

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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)	0.69	5.28	-19.61	0	8	0	82	357.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	7.55	-54.32	1	8	1	83	358.422	5	↓ MOL2 SDF SMILES Flexibase

71551671

Analogs

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Popular Name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(3-methylimidazole-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3 (3aS,6aR)-3-[2-(3-chlorophenyl)e…

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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)	0.86	9.25	-19.23	0	7	0	68	374.828	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	9.76	-54.57	1	7	1	69	375.836	4	↓ MOL2 SDF SMILES Flexibase

71551757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(1-ethylpyrazole-3-carbonyl)-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]ox (3aS,6aR)-5-(1-ethylpyrazole-3-c…

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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)	0.16	4.28	-19.75	0	9	0	80	377.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	6.54	-55.73	1	9	1	81	378.453	6	↓ MOL2 SDF SMILES Flexibase

71575345

Analogs

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Popular Name: 2-[(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-5-yl]pyridin 2-[(3aS,6aR)-3-[2-(3-chloropheny…

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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)	1.95	7.58	-17.54	2	7	0	89	386.839	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	8.04	-43.54	3	7	1	90	387.847	5	↓ MOL2 SDF SMILES Flexibase

11813213

Analogs

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Popular Name: (3aS,6aR)-3-cyclopentyl-5-(4-dimethylamino-5-methyl-pyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4- (3aS,6aR)-3-cyclopentyl-5-(4-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)	2.60	-3.36	-12.46	0	7	0	62	331.42	3	↓ MOL2 SDF SMILES Flexibase

11816587

Analogs

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Popular Name: (3aS,6aR)-5-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]o (3aS,6aR)-5-(4,6-dimethoxypyrimi…

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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)	1.76	-4.76	-17.26	0	9	0	90	371.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	-4.62	-43.26	1	9	1	91	372.405	6	↓ MOL2 SDF SMILES Flexibase

11816881

Analogs

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Popular Name: (3aS,6aR)-5-(benzofuran-2-ylmethyl)-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol- (3aS,6aR)-5-(benzofuran-2-ylmeth…

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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)	2.52	0.66	-58.39	1	6	1	60	364.425	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	0.79	-118.6	2	6	2	61	365.433	5	↓ MOL2 SDF SMILES Flexibase

11820941

Analogs

19885162

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-cyclopentyl-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-cyclopentyl-3-[2-(2-…

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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)	1.95	0.03	-51.52	1	5	1	47	302.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	0.17	-95.19	2	5	2	48	303.406	4	↓ MOL2 SDF SMILES Flexibase

11821514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(1-piperidylsulfonyl)-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-(1-piperidylsulfonyl…

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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)	0.44	-6.18	-30.79	0	8	0	83	366.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	-6.11	-44.37	1	8	1	84	367.451	4	↓ MOL2 SDF SMILES Flexibase

11821561

Analogs

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Popular Name: (3aS,6aR)-5-(3-phenylpropyl)-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-(3-phenylpropyl)-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)	2.47	0.34	-56.14	1	5	1	47	338.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	0.41	-103.11	2	5	2	48	339.439	6	↓ MOL2 SDF SMILES Flexibase

11821800

Analogs

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Popular Name: (3aS,6aR)-N-allyl-2-oxo-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazole-5-carboxamide (3aS,6aR)-N-allyl-2-oxo-3-(2-pyr…

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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)	0.99	-2.42	-13.91	1	7	0	75	302.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	-2.36	-45.1	2	7	1	76	303.342	4	↓ MOL2 SDF SMILES Flexibase

11838664

Analogs

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Popular Name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-on (3aS,6aR)-3-[2-(4-fluorophenyl)e…

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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)	2.30	-1.71	-18.97	0	6	0	59	328.347	4	↓ MOL2 SDF SMILES Flexibase

11839790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-o (3aS,6aR)-3-[3-(4-fluorophenyl)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)	2.82	-1.39	-18.99	0	6	0	59	342.374	5	↓ MOL2 SDF SMILES Flexibase

11839887

Analogs

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Popular Name: (3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]ox (3aS,6aR)-5-(1,3-benzothiazol-2-…

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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)	3.58	-2.45	-16.18	0	6	0	55	381.457	4	↓ MOL2 SDF SMILES Flexibase

11841001

Analogs

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Popular Name: (3aS,6aR)-5-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-o (3aS,6aR)-5-cyclopentyl-3-[(3,4-…

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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)	2.36	1.21	-57.47	1	6	1	52	347.435	5	↓ MOL2 SDF SMILES Flexibase

11841582

Analogs

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Popular Name: (3aS,6aR)-3-cyclopentyl-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-3-cyclopentyl-5-pyrazi…

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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)	1.43	-3.69	-17.73	0	6	0	59	274.324	2	↓ MOL2 SDF SMILES Flexibase

11843389

Analogs

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Popular Name: (3aS,6aR)-5-allylsulfonyl-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-allylsulfonyl-3-[2-(…

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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)	1.91	-2.74	-29.83	0	6	0	67	354.403	6	↓ MOL2 SDF SMILES Flexibase

11844580

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)	0.96	-1.87	-24.33	1	9	0	101	376.413	8	↓ MOL2 SDF SMILES Flexibase

71589419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(2,5-dimethylpyrimidin-4-yl)-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]ox (3aS,6aR)-5-(2,5-dimethylpyrimid…

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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)	0.48	6.23	-48.87	1	8	1	72	362.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	8.06	-56.83	1	8	1	72	362.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	8.5	-96.38	2	8	2	73	363.462	5	↓ MOL2 SDF SMILES Flexibase

11997278

Analogs

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Popular Name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(4-pyridyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-3-[3-(4-fluorophenyl)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)	2.81	-0.95	-52.37	1	5	1	47	342.394	5	↓ MOL2 SDF SMILES Flexibase

11998167

Analogs

55054226

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3-[2-(1-piperidyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxaz (3aS,6aR)-5-[(4-fluorophenyl)met…

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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	1.64	-126.25	2	5	2	38	349.45	5	↓ MOL2 SDF SMILES Flexibase

12000701

Analogs

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Popular Name: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d (3aS,6aR)-5-(3,6-dimethylpyrazin…

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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)	1.89	-1.13	-15.68	0	7	0	68	354.41	4	↓ MOL2 SDF SMILES Flexibase

12003721

Analogs

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Popular Name: (3aS,6aR)-5-(2-methylsulfanylpyrimidin-4-yl)-3-[2-(1-piperidyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3, (3aS,6aR)-5-(2-methylsulfanylpyr…

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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)	2.23	-3.24	-46.34	1	7	1	63	364.495	5	↓ MOL2 SDF SMILES Flexibase

12208985

Analogs

55098913

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Popular Name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2 (3aS,6aR)-3-[2-(4-fluorophenyl)e…

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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	1.22	-49.95	1	5	1	47	342.394	5	↓ MOL2 SDF SMILES Flexibase

12209073

Analogs

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Popular Name: (3aS,6aR)-5-(cyclopropylmethyl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol (3aS,6aR)-5-(cyclopropylmethyl)-…

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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)	2.20	1.38	-54.95	1	5	1	43	303.382	5	↓ MOL2 SDF SMILES Flexibase

12210222

Analogs

12299000
12714698
12718732

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazole-5- (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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)	1.54	-1.57	-17.9	1	8	0	80	349.387	5	↓ MOL2 SDF SMILES Flexibase

23366604

Analogs

12316783

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyr (3aS,6aR)-5-[(5-isobutyl-1H-pyra…

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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)	2.89	7.46	-16.47	1	7	0	71	384.48	7	↓ MOL2 SDF SMILES Flexibase

23367145

Analogs

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Popular Name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3 (3aS,6aR)-3-[2-(4-fluorophenyl)e…

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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	7	-20.29	0	6	0	51	344.39	5	↓ MOL2 SDF SMILES Flexibase

59311803

Analogs

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Popular Name: (3aS,6aR)-5-(1,3-benzodioxol-4-ylmethyl)-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazo (3aS,6aR)-5-(1,3-benzodioxol-4-y…

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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)	1.41	5.35	-21.66	0	7	0	64	353.378	4	↓ MOL2 SDF SMILES Flexibase

55036364

Analogs

19885162

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(5-isoquinolylmethyl)-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2- (3aS,6aR)-5-(5-isoquinolylmethyl…

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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)	2.02	7.75	-13.28	0	6	0	59	374.444	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	8.58	-86.32	2	6	2	61	376.46	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	10.58	-112.31	2	6	2	61	376.46	5	↓ MOL2 SDF SMILES Flexibase

55036496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(3-pyrazol-1-ylphenyl)methyl]-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxa (3aS,6aR)-5-[(3-pyrazol-1-ylphen…

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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)	1.46	7.78	-22.85	0	7	0	63	375.432	5	↓ MOL2 SDF SMILES Flexibase

55042647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahyd (3aS,6aR)-3-[3-(4-fluorophenyl)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)	3.17	8.35	-17.22	0	6	0	59	402.495	7	↓ MOL2 SDF SMILES Flexibase

55053754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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)	3.19	8.81	-15.21	0	6	0	51	396.487	6	↓ MOL2 SDF SMILES Flexibase

55054226

Analogs

11998167

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3-[2-(1-piperidyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxaz (3aS,6aR)-5-[(4-fluorophenyl)met…

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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	8.52	-46.23	1	5	1	37	348.442	5	↓ MOL2 SDF SMILES Flexibase

55071913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d] (3aS,6aR)-5-[(2-fluorophenyl)met…

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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)	3.29	8.64	-17.62	0	5	0	42	370.424	6	↓ MOL2 SDF SMILES Flexibase

55071984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3, (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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	7.12	-19.36	0	7	0	60	398.459	7	↓ MOL2 SDF SMILES Flexibase

55073610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-cyclopentyl-5-[(2-methoxy-3-quinolyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2- (3aS,6aR)-3-cyclopentyl-5-[(2-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.28	-19.86	0	6	0	55	367.449	4	↓ MOL2 SDF SMILES Flexibase

55089431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4- (3aS,6aR)-5-[[2-(difluoromethoxy…

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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)	2.11	6.38	-15.1	0	6	0	55	375.375	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	6.78	-45.64	1	6	1	56	376.383	6	↓ MOL2 SDF SMILES Flexibase

55098913

Analogs

12208985

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(2-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2 (3aS,6aR)-3-[2-(4-fluorophenyl)e…

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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	7.46	-18.71	0	5	0	46	341.386	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	8.05	-48.54	1	5	1	47	342.394	5	↓ MOL2 SDF SMILES Flexibase

55099034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-[(6-methoxyindan-5-yl)methyl]-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]o (3aS,6aR)-5-[(6-methoxyindan-5-y…

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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)	2.36	8.62	-14.65	0	6	0	55	393.487	6	↓ MOL2 SDF SMILES Flexibase

55099468

Analogs

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Popular Name: (3aS,6aR)-5-[[2-(2-furyl)phenyl]methyl]-3-[2-(2-pyridyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxa (3aS,6aR)-5-[[2-(2-furyl)phenyl]…

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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	9.8	-15.44	0	6	0	59	389.455	6	↓ MOL2 SDF SMILES Flexibase

55119826

Analogs

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Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4 (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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)	2.50	7.58	-16.4	0	6	0	51	386.423	6	↓ MOL2 SDF SMILES Flexibase

55153537

Analogs

12590067

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-5-(1,3-benzodioxol-4-ylmethyl)-3-cyclopentyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-on (3aS,6aR)-5-(1,3-benzodioxol-4-y…

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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)	2.58	5.87	-12.52	0	6	0	51	330.384	3	↓ MOL2 SDF SMILES Flexibase

55155086

Analogs

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Popular Name: (3aS,6aR)-5-[(2-chloro-6-fluoro-phenyl)methyl]-3-[2-(1-piperidyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[ (3aS,6aR)-5-[(2-chloro-6-fluoro-…

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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)	3.00	8.98	-45.78	1	5	1	37	382.887	5	↓ MOL2 SDF SMILES Flexibase

55575419

Analogs

19885162
11665072

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(3-pyridylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol- (3aS,6aR)-3-[2-(4-methoxyphenyl)…

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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	6.63	-17.33	0	6	0	55	353.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	7.09	-49.39	1	6	1	56	354.43	6	↓ MOL2 SDF SMILES Flexibase

55575941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(p-tolylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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)	2.81	8.17	-15.2	0	6	0	51	382.46	6	↓ MOL2 SDF SMILES Flexibase

67433305

Analogs

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Popular Name: (3aS,6aR)-5-(furan-2-carbonyl)-3-(3-morpholinopropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]oxazol-2-one (3aS,6aR)-5-(furan-2-carbonyl)-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)	0.36	3.5	-18.2	0	8	0	75	349.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.76	-54.81	1	8	1	77	350.395	5	↓ MOL2 SDF SMILES Flexibase

67435304

Analogs

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Popular Name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxypropanoyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]o (3aS,6aR)-3-[(3,4-dimethoxypheny…

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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)	0.54	5.25	-20.9	0	8	0	78	364.398	7	↓ MOL2 SDF SMILES Flexibase

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