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ZINC Item

Suppliers, Protomers, & Similar Substances

21527396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-cyclooctyl-2-(2-furyl)-5-(3-methoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-6-carbox (6S)-N-cyclooctyl-2-(2-furyl)-5-…

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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	7.62	-13.07	1	8	0	90	442.56	7	↓ MOL2 SDF SMILES Flexibase

21527399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-cyclooctyl-2-(2-furyl)-5-(3-methoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-6-carbox (6R)-N-cyclooctyl-2-(2-furyl)-5-…

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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	8.32	-14.17	1	8	0	90	442.56	7	↓ MOL2 SDF SMILES Flexibase

21527402

Analogs

15676485
15676487

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-tert-butyl-N-cyclohexyl-5-(3-methoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-6-carbo (6S)-2-tert-butyl-N-cyclohexyl-5…

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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)	3.57	7.57	-10.87	1	7	0	76	404.555	7	↓ MOL2 SDF SMILES Flexibase

21527404

Analogs

15676485
15676487

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-tert-butyl-N-cyclohexyl-5-(3-methoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-6-carbo (6R)-2-tert-butyl-N-cyclohexyl-5…

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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)	3.57	8.29	-11.6	1	7	0	76	404.555	7	↓ MOL2 SDF SMILES Flexibase

21527415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-cyclohexyl-2-(4-ethoxyphenyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-6-carboxamid (6S)-N-cyclohexyl-2-(4-ethoxyphe…

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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)	4.36	9.83	-10.88	1	7	0	76	438.572	7	↓ MOL2 SDF SMILES Flexibase

21527417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-cyclohexyl-2-(4-ethoxyphenyl)-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-d]pyrazine-6-carboxamid (6R)-N-cyclohexyl-2-(4-ethoxyphe…

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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)	4.36	10.41	-12.09	1	7	0	76	438.572	7	↓ MOL2 SDF SMILES Flexibase

21530815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarb (6R)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.08	6.19	-48.17	3	9	1	101	419.55	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.86	-14.66	2	9	0	100	418.542	8	↓ MOL2 SDF SMILES Flexibase

21530817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-N-(2-diethylaminoethyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarb (6S)-N'-cyclopentyl-N-(2-diethyl…

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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)	1.08	5.83	-48.38	3	9	1	101	419.55	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.51	-18.41	2	9	0	100	418.542	8	↓ MOL2 SDF SMILES Flexibase

21530819

Analogs

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Popular Name: (6S)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6S)-N'-cyclopentyl-5,6-dimethyl…

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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)	0.32	5.06	-25.44	2	10	0	117	444.536	7	↓ MOL2 SDF SMILES Flexibase

21530821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6R)-N'-cyclopentyl-5,6-dimethyl…

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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)	0.32	5.5	-21.38	2	10	0	117	444.536	7	↓ MOL2 SDF SMILES Flexibase

21530823

Analogs

34830666
34830667
34830685
34830699
34830700

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[(1R)-tetralin-1-yl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6S)-N'-cyclopentyl-5,6-dimethyl…

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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	7.95	-20.4	2	8	0	96	449.555	4	↓ MOL2 SDF SMILES Flexibase

21530825

Analogs

34830666
34830667
34830685
34830699
34830700

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[(1S)-tetralin-1-yl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6S)-N'-cyclopentyl-5,6-dimethyl…

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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	7.98	-19.85	2	8	0	96	449.555	4	↓ MOL2 SDF SMILES Flexibase

21530826

Analogs

34830666
34830667
34830685
34830699
34830700

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[(1R)-tetralin-1-yl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6R)-N'-cyclopentyl-5,6-dimethyl…

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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	8.28	-16.24	2	8	0	96	449.555	4	↓ MOL2 SDF SMILES Flexibase

21530828

Analogs

34830666
34830667
34830685
34830699
34830700

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5,6-dimethyl-4-oxo-N-[(1S)-tetralin-1-yl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6R)-N'-cyclopentyl-5,6-dimethyl…

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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	8.25	-16.11	2	8	0	96	449.555	4	↓ MOL2 SDF SMILES Flexibase

21530830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclopentyl-5,6-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazin (6R)-N'-cyclopentyl-5,6-dimethyl…

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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)	2.54	8.39	-17.83	2	8	0	96	469.611	7	↓ MOL2 SDF SMILES Flexibase

21530832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclopentyl-5,6-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazin (6S)-N'-cyclopentyl-5,6-dimethyl…

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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)	2.54	8.08	-21.06	2	8	0	96	469.611	7	↓ MOL2 SDF SMILES Flexibase

21530841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cyclohexyl-5,6-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine (6R)-N'-cyclohexyl-5,6-dimethyl-…

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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)	3.04	8.88	-17.83	2	8	0	96	483.638	7	↓ MOL2 SDF SMILES Flexibase

21530842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cyclohexyl-5,6-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine (6S)-N'-cyclohexyl-5,6-dimethyl-…

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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)	3.04	8.57	-21.24	2	8	0	96	483.638	7	↓ MOL2 SDF SMILES Flexibase

21530844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-N-(3-diethylaminopropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicar (6R)-N'-cycloheptyl-N-(3-diethyl…

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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	8.14	-48.93	3	9	1	101	461.631	9	↓ MOL2 SDF SMILES Flexibase

21530846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-(3-diethylaminopropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicar (6S)-N'-cycloheptyl-N-(3-diethyl…

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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	7.57	-50.23	3	9	1	101	461.631	9	↓ MOL2 SDF SMILES Flexibase

21530848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-(3-phenylpropyl)-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxami (6S)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.63	8.67	-19.54	2	8	0	96	465.598	7	↓ MOL2 SDF SMILES Flexibase

21530850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-(3-phenylpropyl)-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxami (6R)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.63	9.05	-15.4	2	8	0	96	465.598	7	↓ MOL2 SDF SMILES Flexibase

21530852

Analogs

21781176

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-N-(3-morpholinopropyl)-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6S)-N'-cycloheptyl-5,6-dimethyl…

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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	3.52	-19.88	2	10	0	109	474.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.85	-54.02	3	10	1	110	475.614	7	↓ MOL2 SDF SMILES Flexibase

21530853

Analogs

21781176

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-N-(3-morpholinopropyl)-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6R)-N'-cycloheptyl-5,6-dimethyl…

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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	3.79	-16.19	2	10	0	109	474.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	6.12	-53.82	3	10	1	110	475.614	7	↓ MOL2 SDF SMILES Flexibase

21530855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6S)-N'-cycloheptyl-5,6-dimethyl…

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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)	1.33	6.09	-25.13	2	10	0	117	472.59	7	↓ MOL2 SDF SMILES Flexibase

21530857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7H-pyrazolo[1,5-d]pyrazine (6R)-N'-cycloheptyl-5,6-dimethyl…

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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)	1.33	6.39	-21.22	2	10	0	117	472.59	7	↓ MOL2 SDF SMILES Flexibase

21530859

Analogs

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Popular Name: (6R)-N'-cycloheptyl-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxami (6R)-N'-cycloheptyl-N-(3-ethoxyp…

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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	5.31	-14.95	2	9	0	106	433.553	8	↓ MOL2 SDF SMILES Flexibase

21530861

Analogs

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Popular Name: (6S)-N'-cycloheptyl-N-(3-ethoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxami (6S)-N'-cycloheptyl-N-(3-ethoxyp…

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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	5.03	-18.9	2	9	0	106	433.553	8	↓ MOL2 SDF SMILES Flexibase

21530863

Analogs

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Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-N-[(1S)-1-methyl-3-phenyl-propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine- (6R)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.96	10.12	-15.36	2	8	0	96	479.625	7	↓ MOL2 SDF SMILES Flexibase

21530865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-N-[(1R)-1-methyl-3-phenyl-propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine- (6R)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.96	10.12	-15.34	2	8	0	96	479.625	7	↓ MOL2 SDF SMILES Flexibase

21530867

Analogs

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Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-N-[(1S)-1-methyl-3-phenyl-propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine- (6S)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.96	9.68	-19.5	2	8	0	96	479.625	7	↓ MOL2 SDF SMILES Flexibase

21530869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-N-[(1R)-1-methyl-3-phenyl-propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazine- (6S)-N'-cycloheptyl-5,6-dimethyl…

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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)	3.96	9.67	-19.47	2	8	0	96	479.625	7	↓ MOL2 SDF SMILES Flexibase

21530871

Analogs

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Popular Name: (6R)-N'-cycloheptyl-N-(3-methoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxam (6R)-N'-cycloheptyl-N-(3-methoxy…

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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)	1.56	4.32	-15.05	2	9	0	106	419.526	7	↓ MOL2 SDF SMILES Flexibase

21530872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-(3-methoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarboxam (6S)-N'-cycloheptyl-N-(3-methoxy…

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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)	1.56	4.05	-18.99	2	9	0	106	419.526	7	↓ MOL2 SDF SMILES Flexibase

21530874

Analogs

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Popular Name: (6R)-N'-cycloheptyl-N-(3-isopropoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6R)-N'-cycloheptyl-N-(3-isoprop…

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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	6.08	-14.87	2	9	0	106	447.58	8	↓ MOL2 SDF SMILES Flexibase

21530876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-(3-isopropoxypropyl)-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dicarbo (6S)-N'-cycloheptyl-N-(3-isoprop…

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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	5.8	-18.76	2	9	0	106	447.58	8	↓ MOL2 SDF SMILES Flexibase

21530878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazi (6R)-N'-cycloheptyl-5,6-dimethyl…

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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)	1.50	6.13	-48.53	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.66	-15.35	2	10	0	103	487.649	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.99	-51.81	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase

21530879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-7H-pyrazolo[1,5-d]pyrazi (6S)-N'-cycloheptyl-5,6-dimethyl…

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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)	1.50	5.85	-50.24	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.38	-19.07	2	10	0	103	487.649	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	5.71	-52.03	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase

21530882

Analogs

15723742
15723745

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-[3-(1-piperidyl)propyl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dica (6S)-N'-cycloheptyl-5,6-dimethyl…

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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	8.26	-50.64	3	9	1	101	473.642	7	↓ MOL2 SDF SMILES Flexibase

21530884

Analogs

15723742
15723745

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-[3-(1-piperidyl)propyl]-7H-pyrazolo[1,5-d]pyrazine-2,6-dica (6R)-N'-cycloheptyl-5,6-dimethyl…

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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	8.53	-50.32	3	9	1	101	473.642	7	↓ MOL2 SDF SMILES Flexibase

21530886

Analogs

15723742
15723745

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6S)-N'-cycloheptyl-5,6-dimethyl…

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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	7.42	-50.68	3	9	1	101	459.615	7	↓ MOL2 SDF SMILES Flexibase

21530888

Analogs

15723742
15723745

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-5,6-dimethyl-4-oxo-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-d]pyrazine-2,6-di (6R)-N'-cycloheptyl-5,6-dimethyl…

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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	7.71	-50.16	3	9	1	101	459.615	7	↓ MOL2 SDF SMILES Flexibase

21530890

Analogs

21781186
21781189
21781192
21781195

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Popular Name: (6R)-N'-cycloheptyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine (6R)-N'-cycloheptyl-N-[2-(4-ethy…

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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)	1.61	5.96	-47.01	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.59	-15.18	2	10	0	103	487.649	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.92	-50.31	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase

21530892

Analogs

21781186
21781189
21781192
21781195

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine (6S)-N'-cycloheptyl-N-[2-(4-ethy…

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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)	1.61	5.74	-48.73	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.43	-19.09	2	10	0	103	487.649	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.75	-50.07	3	10	1	104	488.657	7	↓ MOL2 SDF SMILES Flexibase

21530894

Analogs

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Popular Name: (6R)-N'-cycloheptyl-N-[(2-ethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dic (6R)-N'-cycloheptyl-N-[(2-ethoxy…

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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)	3.09	7.81	-15.64	2	9	0	106	481.597	7	↓ MOL2 SDF SMILES Flexibase

21530896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-[(2-ethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2,6-dic (6S)-N'-cycloheptyl-N-[(2-ethoxy…

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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)	3.09	7.53	-20.1	2	9	0	106	481.597	7	↓ MOL2 SDF SMILES Flexibase

21530898

Analogs

21781201

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2, (6R)-N'-cycloheptyl-N-[(3,4-dime…

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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)	2.35	6.75	-17.37	2	10	0	115	497.596	7	↓ MOL2 SDF SMILES Flexibase

21530900

Analogs

21781201

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2, (6S)-N'-cycloheptyl-N-[(3,4-dime…

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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)	2.35	6.46	-21.38	2	10	0	115	497.596	7	↓ MOL2 SDF SMILES Flexibase

21530902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N'-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2, (6R)-N'-cycloheptyl-N-[(2,3-dime…

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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)	2.53	7.38	-17.21	2	10	0	115	497.596	7	↓ MOL2 SDF SMILES Flexibase

21530904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N'-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-d]pyrazine-2, (6S)-N'-cycloheptyl-N-[(2,3-dime…

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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)	2.53	6.51	-21	2	10	0	115	497.596	7	↓ MOL2 SDF SMILES Flexibase

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