ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016580

Analogs

35016582
35016584
35016586
37314303
37314304

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-1-(4-fluoroph…

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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)	4.48	9.96	-38.98	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016582

Analogs

35016584
35016586
37314303
37314304
37314305

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-1-(4-fluoroph…

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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)	4.48	10.19	-38.82	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016584

Analogs

35016586
37314303
37314304
37314305
37314306

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-1-(4-fluoroph…

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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)	4.48	9.89	-41.67	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016586

Analogs

37314303
37314304
37314305
37314306
35016580

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-1-(4-fluoroph…

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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)	4.48	10.1	-40.21	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016798

Analogs

35016800
35016802
35016804

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-1-(3-fluoro-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)	3.71	8.31	-43.14	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016800

Analogs

35016802
35016804
35016798

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-1-(3-fluoro-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)	3.71	8.41	-42.86	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016802

Analogs

35016804
35016798
35016800

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-1-(3-fluoro-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)	3.71	8.17	-45.56	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016804

Analogs

35016798
35016800
35016802

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-1-(3-fluoro-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)	3.71	8.02	-46.33	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35017950

Analogs

35017951
35017952
35017953

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[[4-(diethylaminomethyl)phenyl]methyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[[4-(diethylaminome…

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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)	3.56	11.65	-84.48	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.57	-37.5	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017951

Analogs

35017952
35017953
35017950

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[[4-(diethylaminomethyl)phenyl]methyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[[4-(diethylaminome…

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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)	3.56	11.43	-87.45	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.29	-39.62	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017952

Analogs

35017953
35017950
35017951

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-[[4-(diethylaminomethyl)phenyl]methyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-[[4-(diethylaminome…

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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)	3.56	11.62	-84.83	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.48	-37.15	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017953

Analogs

35017950
35017951
35017952

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[[4-(diethylaminomethyl)phenyl]methyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[[4-(diethylaminome…

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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)	3.56	11.43	-86.39	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.29	-38.14	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

37199383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]benzenesulfonamide 4-[[[(1R,5R,6R)-6-bicyclo[3.2.0]…

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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)	1.70	3.4	-51.97	4	4	1	77	279.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.54	-9.61	3	4	0	72	278.377	4	↓ MOL2 SDF SMILES Flexibase

37199384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]benzenesulfonamide 4-[[[(1R,5R,6S)-6-bicyclo[3.2.0]…

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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)	1.70	3.13	-53.91	4	4	1	77	279.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	1.69	-10.06	3	4	0	72	278.377	4	↓ MOL2 SDF SMILES Flexibase

37199385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]benzenesulfonamide 4-[[[(1S,5R,6R)-6-bicyclo[3.2.0]…

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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)	1.70	3.32	-51.27	4	4	1	77	279.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	2.08	-9.71	3	4	0	72	278.377	4	↓ MOL2 SDF SMILES Flexibase

37199386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]benzenesulfonamide 4-[[[(1S,5R,6S)-6-bicyclo[3.2.0]…

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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)	1.70	3.13	-52.23	4	4	1	77	279.385	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	1.83	-9.81	3	4	0	72	278.377	4	↓ MOL2 SDF SMILES Flexibase

37216716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]-N-methyl-benzamide 4-[[[(1R,5R,6R)-6-bicyclo[3.2.0]…

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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	6.71	-49.94	3	3	1	46	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.85	-8.72	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37216717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]-N-methyl-benzamide 4-[[[(1R,5R,6S)-6-bicyclo[3.2.0]…

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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	6.45	-52.16	3	3	1	46	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5	-9.43	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37216718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]-N-methyl-benzamide 4-[[[(1S,5R,6R)-6-bicyclo[3.2.0]…

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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	6.64	-49.75	3	3	1	46	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.39	-9.04	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37216719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]methyl]-N-methyl-benzamide 4-[[[(1S,5R,6S)-6-bicyclo[3.2.0]…

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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	6.45	-50.72	3	3	1	46	257.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.15	-9.19	2	3	0	41	256.349	4	↓ MOL2 SDF SMILES Flexibase

37230797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-(m-tolylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-(m-tolylmethyl)bicy…

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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)	3.43	9.09	-37.1	2	1	1	17	214.332	3	↓ MOL2 SDF SMILES Flexibase

37230798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-(m-tolylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-(m-tolylmethyl)bicy…

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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)	3.43	8.83	-39.22	2	1	1	17	214.332	3	↓ MOL2 SDF SMILES Flexibase

37230799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-(m-tolylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-(m-tolylmethyl)bicy…

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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)	3.43	9.02	-36.75	2	1	1	17	214.332	3	↓ MOL2 SDF SMILES Flexibase

37230800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-(m-tolylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-(m-tolylmethyl)bicy…

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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)	3.43	8.83	-37.82	2	1	1	17	214.332	3	↓ MOL2 SDF SMILES Flexibase

37236332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1S)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]phenyl]acetamide N-[3-[(1S)-1-[[(1R,5R,6R)-6-bicy…

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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)	2.76	7.82	-44.37	3	3	1	46	271.384	4	↓ MOL2 SDF SMILES Flexibase

37236333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]phenyl]acetamide N-[3-[(1R)-1-[[(1R,5R,6R)-6-bicy…

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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)	2.76	7.91	-44.57	3	3	1	46	271.384	4	↓ MOL2 SDF SMILES Flexibase

37236335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1S)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]phenyl]acetamide N-[3-[(1S)-1-[[(1R,5R,6S)-6-bicy…

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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)	2.76	7.67	-46.07	3	3	1	46	271.384	4	↓ MOL2 SDF SMILES Flexibase

37236337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]phenyl]acetamide N-[3-[(1R)-1-[[(1R,5R,6S)-6-bicy…

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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)	2.76	7.52	-47.38	3	3	1	46	271.384	4	↓ MOL2 SDF SMILES Flexibase

37246858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(3-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(3-fluorophenyl)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)	3.15	8.49	-41.44	2	1	1	17	218.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.64	-2.87	1	1	0	12	217.287	3	↓ MOL2 SDF SMILES Flexibase

37246861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(3-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(3-fluorophenyl)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)	3.15	8.23	-43.54	2	1	1	17	218.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.79	-3.46	1	1	0	12	217.287	3	↓ MOL2 SDF SMILES Flexibase

37246864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-[(3-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-[(3-fluorophenyl)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)	3.15	8.42	-41.27	2	1	1	17	218.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.18	-3.21	1	1	0	12	217.287	3	↓ MOL2 SDF SMILES Flexibase

37246867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[(3-fluorophenyl)methyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[(3-fluorophenyl)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)	3.15	8.23	-42.11	2	1	1	17	218.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.93	-3.3	1	1	0	12	217.287	3	↓ MOL2 SDF SMILES Flexibase

37278078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzenesulfonamide 4-[(1S)-1-[[(1R,5R,6R)-6-bicyclo…

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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)	2.26	3.9	-49.22	4	4	1	77	293.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.4	-8.79	3	4	0	72	292.404	4	↓ MOL2 SDF SMILES Flexibase

37278079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzenesulfonamide 4-[(1R)-1-[[(1R,5R,6R)-6-bicyclo…

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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)	2.26	4	-48.15	4	4	1	77	293.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.41	-9.54	3	4	0	72	292.404	4	↓ MOL2 SDF SMILES Flexibase

37278080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzenesulfonamide 4-[(1S)-1-[[(1R,5R,6S)-6-bicyclo…

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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)	2.26	3.76	-51.54	4	4	1	77	293.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.6	-9.31	3	4	0	72	292.404	4	↓ MOL2 SDF SMILES Flexibase

37278081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzenesulfonamide 4-[(1R)-1-[[(1R,5R,6S)-6-bicyclo…

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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)	2.26	3.61	-51.23	4	4	1	77	293.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.61	-10.19	3	4	0	72	292.404	4	↓ MOL2 SDF SMILES Flexibase

37283041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-1-(4-chlorophenyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-1-(4-chloroph…

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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)	3.85	10.29	-36.65	2	1	1	17	262.804	4	↓ MOL2 SDF SMILES Flexibase

37283042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-1-(4-chlorophenyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-1-(4-chloroph…

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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)	3.85	10.1	-36.89	2	1	1	17	262.804	4	↓ MOL2 SDF SMILES Flexibase

37283043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(4-chlorophenyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-1-(4-chloroph…

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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)	3.85	9.84	-40.16	2	1	1	17	262.804	4	↓ MOL2 SDF SMILES Flexibase

37283044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(4-chlorophenyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-1-(4-chloroph…

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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)	3.85	10.05	-40.01	2	1	1	17	262.804	4	↓ MOL2 SDF SMILES Flexibase

37284471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzonitrile 4-[(1S)-1-[[(1R,5R,6R)-6-bicyclo…

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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)	3.32	9.33	-46.29	2	2	1	40	239.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.82	-4.16	1	2	0	36	238.334	3	↓ MOL2 SDF SMILES Flexibase

37284472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzonitrile 4-[(1R)-1-[[(1R,5R,6R)-6-bicyclo…

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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)	3.32	9.43	-45.89	2	2	1	40	239.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.83	-4.62	1	2	0	36	238.334	3	↓ MOL2 SDF SMILES Flexibase

37284473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzonitrile 4-[(1S)-1-[[(1R,5R,6S)-6-bicyclo…

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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)	3.32	9.18	-48.48	2	2	1	40	239.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.02	-4.61	1	2	0	36	238.334	3	↓ MOL2 SDF SMILES Flexibase

37284474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]ethyl]benzonitrile 4-[(1R)-1-[[(1R,5R,6S)-6-bicyclo…

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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)	3.32	9.04	-49.12	2	2	1	40	239.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	8.03	-5.21	1	2	0	36	238.334	3	↓ MOL2 SDF SMILES Flexibase

37292203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-1-(4-methylsu…

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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)	4.00	9.96	-38.13	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

37292204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-1-(4-methylsu…

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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)	4.00	10.05	-37.76	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

37292205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-1-(4-methylsu…

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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)	4.00	9.81	-40.17	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

37292206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-1-(4-methylsu…

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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)	4.00	9.67	-40.72	2	1	1	17	260.426	4	↓ MOL2 SDF SMILES Flexibase

37292285

Analogs

35016181
35016183
35016185
35016187

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-2,2-dimethyl-1-phenyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-2,2-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)	4.89	10.68	-31.49	2	1	1	17	256.413	4	↓ MOL2 SDF SMILES Flexibase

37292286

Analogs

35016181
35016183
35016185
35016187

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-2,2-dimethyl-1-phenyl-propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-2,2-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)	4.89	10.49	-31.68	2	1	1	17	256.413	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14726
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 = 14726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14726&filter.purchasability=annotated

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<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": "14726"        

    });
</script>

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