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ZINC Item

Suppliers, Protomers, & Similar Substances

7149763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-carbamoylphenyl)-3,5-dimethyl-7-pyrrol-1-yl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-c N-(4-carbamoylphenyl)-3,5-dimeth…

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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)	3.38	7.3	-17.13	3	6	0	90	390.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	7.55	-47.67	4	6	1	91	391.476	4	↓ MOL2 SDF SMILES Flexibase

7149775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,4-dimethyl-9-pyrrol-1-yl-7-thia-5-azabicyclo[4.3.0]nona- N-(5-ethylsulfanyl-1,3,4-thiadia…

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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)	4.37	9.82	-14.45	1	6	0	73	415.569	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	10.07	-45	2	6	1	74	416.577	5	↓ MOL2 SDF SMILES Flexibase

7149791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-dimethyl-9-pyrrol-1-yl-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10 N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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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	9.64	-15.32	1	6	0	73	383.502	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	9.9	-45.5	2	6	1	74	384.51	4	↓ MOL2 SDF SMILES Flexibase

40024500

Analogs

25408474
25408467
25408465
25391316
25391717

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(dimethylamino)-2-methyl-propyl]-3,4,6-trimethyl-thieno[2,3-b]pyridine-2-carboxamide N-[2-(dimethylamino)-2-methyl-pr…

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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)	3.47	7.26	-38.66	2	4	1	46	320.482	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	7.68	-79.14	3	4	2	48	321.49	4	↓ MOL2 SDF SMILES Flexibase

9560590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-N'-(2-furylmethyl)-3-methyl-5-(3-pyridyl)-9-thia-2-azabicyclo[4.3.0]n 7-amino-N-(2,4-dimethylphenyl)-N…

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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)	4.24	-3.76	-11.51	4	8	0	123	511.607	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	-3.65	-44.74	5	8	1	124	512.615	6	↓ MOL2 SDF SMILES Flexibase

9560591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-benzyl-N-(2,4-dimethylphenyl)-3-methyl-5-(3-pyridyl)-9-thia-2-azabicyclo[4.3.0]nona-2,4,7 7-amino-N'-benzyl-N-(2,4-dimethy…

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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)	4.98	-4.34	-13.27	4	7	0	110	521.646	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.98	-4.24	-43.36	5	7	1	111	522.654	6	↓ MOL2 SDF SMILES Flexibase

9560592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-cyclopentyl-N-(2,4-dimethylphenyl)-3-methyl-5-(3-pyridyl)-9-thia-2-azabicyclo[4.3.0]nona- 7-amino-N'-cyclopentyl-N-(2,4-di…

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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)	4.98	-4.44	-12.99	4	7	0	110	499.64	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.98	-4.33	-42.33	5	7	1	111	500.648	5	↓ MOL2 SDF SMILES Flexibase

9560593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-cyclohexyl-N-(2,4-dimethylphenyl)-3-methyl-5-(3-pyridyl)-9-thia-2-azabicyclo[4.3.0]nona-2 7-amino-N'-cyclohexyl-N-(2,4-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)	5.49	-4.46	-10.78	4	7	0	110	513.667	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.49	-4.35	-43.06	5	7	1	111	514.675	5	↓ MOL2 SDF SMILES Flexibase

9560594

Analogs

9937241

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-N'-(2-furylmethyl)-3-methyl-5-(5-methyl-2-furyl)-9-thia-2-azabicyclo[ 7-amino-N-(2,4-dimethylphenyl)-N…

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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)	4.68	-2.41	-12.4	4	8	0	123	514.607	6	↓ MOL2 SDF SMILES Flexibase

9560595

Analogs

9560596
9937262
9937268

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-N'-(tetrahydrofuran-2-ylmethyl)-9-thia- 7-amino-N-(2,4-dimethylphenyl)-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)	4.39	-4.57	-14.37	4	8	0	119	518.639	6	↓ MOL2 SDF SMILES Flexibase

9560596

Analogs

9937262
9937268
9560595

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-N'-(tetrahydrofuran-2-ylmethyl)-9-thia- 7-amino-N-(2,4-dimethylphenyl)-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)	4.39	-4.55	-12.24	4	8	0	119	518.639	6	↓ MOL2 SDF SMILES Flexibase

9560597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-benzyl-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-9-thia-2-azabicyclo[4.3.0]non 7-amino-N'-benzyl-N-(2,4-dimethy…

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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)	5.42	-2.93	-13.33	4	7	0	110	524.646	6	↓ MOL2 SDF SMILES Flexibase

9560598

Analogs

9560599
8682566

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-cyclopentyl-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-9-thia-2-azabicyclo[4.3. 7-amino-N'-cyclopentyl-N-(2,4-di…

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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)	5.42	-3.04	-11.44	4	7	0	110	502.64	5	↓ MOL2 SDF SMILES Flexibase

9560599

Analogs

9937258
9560598

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-cyclohexyl-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-9-thia-2-azabicyclo[4.3.0 7-amino-N'-cyclohexyl-N-(2,4-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)	5.92	-3.14	-13.29	4	7	0	110	516.667	5	↓ MOL2 SDF SMILES Flexibase

9560600

Analogs

9560601
2461856
2461857

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-N-(2,4-dimethylphenyl)-4-methyl-2-(5-methyl-2-furyl)-N'-sec-butyl-7-thia-5-azabicyclo[4.3.0] 9-amino-N-(2,4-dimethylphenyl)-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)	5.23	-2.19	-13.29	4	7	0	110	490.629	6	↓ MOL2 SDF SMILES Flexibase

9560601

Analogs

9560600
2461856
2461857

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-N-(2,4-dimethylphenyl)-4-methyl-2-(5-methyl-2-furyl)-N'-sec-butyl-7-thia-5-azabicyclo[4.3.0] 9-amino-N-(2,4-dimethylphenyl)-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)	5.23	-2.19	-13.3	4	7	0	110	490.629	6	↓ MOL2 SDF SMILES Flexibase

9560602

Analogs

9560604
9937288

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-N'-butyl-N-(2,4-dimethylphenyl)-N'-ethyl-4-methyl-2-(5-methyl-2-furyl)-7-thia-5-azabicyclo[4 9-amino-N'-butyl-N-(2,4-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)	6.08	-0.32	-13	3	7	0	101	518.683	8	↓ MOL2 SDF SMILES Flexibase

9560603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-N'-(3-methoxypropyl)-3-methyl-5-(5-methyl-2-furyl)-9-thia-2-azabicycl 7-amino-N-(2,4-dimethylphenyl)-N…

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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)	4.27	-3.66	-14.03	4	8	0	119	506.628	8	↓ MOL2 SDF SMILES Flexibase

9560604

Analogs

9937247
9560602

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-3-methyl-5-(5-methyl-2-furyl)-8-pyrrolidin-1-ylcarbonyl-9-thia-2-azab 7-amino-N-(2,4-dimethylphenyl)-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)	4.67	-2.08	-15.02	3	7	0	101	488.613	4	↓ MOL2 SDF SMILES Flexibase

9560605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-N'-(2-furylmethyl)-3-methyl-5-(2-thienyl)-9-thia-2-azabicyclo[4.3.0]n 7-amino-N-(2,4-dimethylphenyl)-N…

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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)	5.10	-3.75	-11.67	4	7	0	110	516.648	6	↓ MOL2 SDF SMILES Flexibase

9560606

Analogs

9560607

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-3-methyl-N'-(tetrahydrofuran-2-ylmethyl)-5-(2-thienyl)-9-thia-2-azabi 7-amino-N-(2,4-dimethylphenyl)-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)	4.81	-5.82	-11.66	4	7	0	106	520.68	6	↓ MOL2 SDF SMILES Flexibase

9560607

Analogs

9560606

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N-(2,4-dimethylphenyl)-3-methyl-N'-(tetrahydrofuran-2-ylmethyl)-5-(2-thienyl)-9-thia-2-azabi 7-amino-N-(2,4-dimethylphenyl)-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)	4.81	-5.68	-11.96	4	7	0	106	520.68	6	↓ MOL2 SDF SMILES Flexibase

9560608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-N'-cyclopentyl-N-(2,4-dimethylphenyl)-3-methyl-5-(2-thienyl)-9-thia-2-azabicyclo[4.3.0]nona- 7-amino-N'-cyclopentyl-N-(2,4-di…

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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)	5.84	-4.38	-10.75	4	6	0	97	504.681	5	↓ MOL2 SDF SMILES Flexibase

9560609

Analogs

9560610

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-N-(2,4-dimethylphenyl)-4-methyl-N'-sec-butyl-2-(2-thienyl)-7-thia-5-azabicyclo[4.3.0]nona-2, 9-amino-N-(2,4-dimethylphenyl)-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)	5.65	-3.48	-11.38	4	6	0	97	492.67	6	↓ MOL2 SDF SMILES Flexibase

9560610

Analogs

9560609

Draw Identity 99% 90% 80% 70%

Popular Name: 9-amino-N-(2,4-dimethylphenyl)-4-methyl-N'-sec-butyl-2-(2-thienyl)-7-thia-5-azabicyclo[4.3.0]nona-2, 9-amino-N-(2,4-dimethylphenyl)-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)	5.65	-3.52	-10.85	4	6	0	97	492.67	6	↓ MOL2 SDF SMILES Flexibase

9560611

Analogs

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Popular Name: 7-amino-N-(2,4-dimethylphenyl)-N'-(3-methoxypropyl)-3-methyl-5-(3-methyl-2-thienyl)-9-thia-2-azabicy 7-amino-N-(2,4-dimethylphenyl)-N…

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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)	5.07	-4.69	-11.71	4	7	0	106	522.696	8	↓ MOL2 SDF SMILES Flexibase

10508072

Analogs

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Popular Name: N-(3-fluorophenyl)-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide N-(3-fluorophenyl)-3,5,7-trimeth…

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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)	4.47	-0.24	-11.17	1	3	0	41	314.385	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	-0.2	-36.44	2	3	1	43	315.393	2	↓ MOL2 SDF SMILES Flexibase

10509018

Analogs

31979070

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5,7-trimethyl-N-(3,4,5-trimethoxyphenyl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxa 3,5,7-trimethyl-N-(3,4,5-trimeth…

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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	-0.21	-13.2	1	6	0	69	386.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	-0.17	-39.92	2	6	1	70	387.481	5	↓ MOL2 SDF SMILES Flexibase

10509241

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carbo N-(3-chloro-2-methyl-phenyl)-3,5…

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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)	5.36	-0.56	-8.55	1	3	0	41	344.867	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.36	-0.52	-33.74	2	3	1	43	345.875	2	↓ MOL2 SDF SMILES Flexibase

10510677

Analogs

25388677
31979070

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopropylphenyl)-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide N-(2-isopropylphenyl)-3,5,7-trim…

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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)	5.32	0.1	-9.34	1	3	0	41	338.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.32	0.14	-33.42	2	3	1	43	339.484	3	↓ MOL2 SDF SMILES Flexibase

10510965

Analogs

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Popular Name: 3,5,7-trimethyl-N-(4-methylthiazol-2-yl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxami 3,5,7-trimethyl-N-(4-methylthiaz…

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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)	3.60	-2.04	-10.29	1	4	0	54	317.439	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	-2	-35.07	2	4	1	56	318.447	2	↓ MOL2 SDF SMILES Flexibase

10519278

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2,4,9-trimethyl-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide N-(2-ethoxyphenyl)-2,4,9-trimeth…

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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)	4.71	-0.81	-10.47	1	4	0	51	340.448	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	-0.77	-32.98	2	4	1	52	341.456	4	↓ MOL2 SDF SMILES Flexibase

10519406

Analogs

25447308

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5,7-trimethyl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetra 3,5,7-trimethyl-N-(4,5,6,7-tetra…

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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)	4.62	-2.58	-13.17	1	4	0	54	357.504	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	-2.54	-37.9	2	4	1	56	358.512	2	↓ MOL2 SDF SMILES Flexibase

10519427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-t N-[4-methoxy-3-(1-piperidylsulfo…

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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)	4.53	-5.17	-19.99	1	7	0	89	473.62	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	-5.13	-44.99	2	7	1	89	474.628	5	↓ MOL2 SDF SMILES Flexibase

10519461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5,7-trimethyl-N-(5-methylthiazol-2-yl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxami 3,5,7-trimethyl-N-(5-methylthiaz…

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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)	3.60	-1.99	-12.86	1	4	0	55	317.439	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	-1.95	-37.81	2	4	1	56	318.447	2	↓ MOL2 SDF SMILES Flexibase

10519512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-t [4-(2-fluorophenyl)sulfonylpiper…

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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)	3.79	-4.42	-15.71	0	6	0	71	447.557	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	-4.38	-41.1	1	6	1	71	448.565	3	↓ MOL2 SDF SMILES Flexibase

10519586

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	0.15	-15.87	1	5	0	68	354.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	0.19	-40.45	2	5	1	69	355.439	4	↓ MOL2 SDF SMILES Flexibase

10519661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-methyl-phenyl)-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carbox N-(4-bromo-2-methyl-phenyl)-3,5,…

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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)	5.51	-1.16	-8.72	1	3	0	42	389.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.51	-1.12	-34.57	2	3	1	43	390.326	2	↓ MOL2 SDF SMILES Flexibase

10519675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(diethylcarbamoyl)phenyl]-2,4,9-trimethyl-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-ca N-[4-(diethylcarbamoyl)phenyl]-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)	4.05	-0.59	-15.78	1	5	0	62	395.528	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	-0.55	-41.92	2	5	1	63	396.536	5	↓ MOL2 SDF SMILES Flexibase

10519727

Analogs

25950411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(isopropyl-methyl-sulfamoyl)phenyl]-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetr N-[4-(isopropyl-methyl-sulfamoyl…

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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)	4.31	-4.51	-14.95	1	6	0	79	431.583	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	-4.47	-41.33	2	6	1	80	432.591	5	↓ MOL2 SDF SMILES Flexibase

10519785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5,7-trimethyl-N-(2-morpholinobenzothiazol-6-yl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8- 3,5,7-trimethyl-N-(2-morpholinob…

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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)	4.81	-5.88	-13.4	1	6	0	67	438.578	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	-5.84	-39.41	2	6	1	68	439.586	3	↓ MOL2 SDF SMILES Flexibase

10519820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[4-(acetylaminomethyl)phenyl]thiazol-2-yl]-3,5,7-trimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5 N-[4-[4-(acetylaminomethyl)pheny…

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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)	3.98	-3.57	-16.3	2	6	0	84	450.589	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	-3.53	-41.72	3	6	1	85	451.597	5	↓ MOL2 SDF SMILES Flexibase

30831878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(adamantane-1-carbonylamino)phenyl]-3,6-diamino-5-cyano-thieno[2,3-b]pyridine-2-carboxamide N-[3-(adamantane-1-carbonylamino…

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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)	4.14	7.18	-16.52	6	8	0	147	486.601	4	↓ MOL2 SDF SMILES Flexibase

35254084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	4.36	-12.06	5	8	0	144	367.39	4	↓ MOL2 SDF SMILES Flexibase

20120572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminothieno[2,3-b]pyridin-2-yl)(phenyl)methanone (3-aminothieno[2,3-b]pyridin-2-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)	3.11	5.48	-11.62	2	3	0	56	254.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	5.9	-41.66	3	3	1	57	255.322	2	↓ MOL2 SDF SMILES Flexibase

20129765

Analogs

39335667

Draw Identity 99% 90% 80% 70%

Popular Name: 3,6-diamino-N-(4-bromophenyl)-5-cyano-4-(4-methoxyphenyl)thieno[4,5-e]pyridine-2-carboxamide 3,6-diamino-N-(4-bromophenyl)-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)	4.64	6.87	-10.97	5	7	0	127	494.374	4	↓ MOL2 SDF SMILES Flexibase

11535645

Analogs

34476236

Draw Identity 99% 90% 80% 70%

Popular Name: thieno[2,3-b]pyridine-2-carbaldehyde thieno[2,3-b]pyridine-2-carbalde…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	-0.31	-8.27	0	2	0	30	163.201	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	-0.23	-36.81	1	2	1	31	164.209	1	↓ MOL2 SDF SMILES Flexibase

11841039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	2.42	-44.99	2	6	1	73	454.547	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	2.45	-110.7	3	6	2	74	455.555	11	↓ MOL2 SDF SMILES Flexibase

11841403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	1.92	-46.29	2	6	1	73	444.552	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	1.95	-113.66	3	6	2	74	445.56	9	↓ MOL2 SDF SMILES Flexibase

20000475

Analogs

39327886
39335076
39335079
39335713
39335715

Draw Identity 99% 90% 80% 70%

Popular Name: 3,6-diamino-5-cyano-N-isopropyl-thieno[4,5-e]pyridine-2-carboxamide 3,6-diamino-5-cyano-N-isopropyl-…

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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)	1.03	1.22	-10.78	5	6	0	118	275.337	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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