ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637717

Analogs

36707850
10460971

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(6-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.00	16.37	-44.93	1	6	1	68	486.617	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	13.91	-17.41	0	6	0	67	485.609	7	↓ MOL2 SDF SMILES Flexibase

36637768

Analogs

10461152

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	5.98	15.92	-46.8	1	7	1	77	516.643	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	13.47	-15.66	0	7	0	76	515.635	9	↓ MOL2 SDF SMILES Flexibase

36637796

Analogs

36710320
10461210

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(6-flu…

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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)	5.72	15.79	-46.03	1	6	1	68	490.58	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	13.32	-15.48	0	6	0	67	489.572	7	↓ MOL2 SDF SMILES Flexibase

36637835

Analogs

10461281

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-oxo-benzo[f]chromene-2-carboxamide N-(6-chloro-1,3-benzothiazol-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)	6.23	16.23	-45.42	1	6	1	68	507.035	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	13.77	-15.1	0	6	0	67	506.027	7	↓ MOL2 SDF SMILES Flexibase

36637920

Analogs

10065720

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	6.47	17.23	-44.75	1	6	1	68	500.644	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.47	15.06	-16.96	0	6	0	67	499.636	8	↓ MOL2 SDF SMILES Flexibase

36637954

Analogs

36707633
36707679
10065746

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	15.89	-51.69	1	6	1	68	486.617	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.98	13.45	-18.96	0	6	0	67	485.609	7	↓ MOL2 SDF SMILES Flexibase

36638009

Analogs

10065834
10065826

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4-eth…

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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)	5.96	15.68	-39.97	1	7	1	77	516.643	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	13.59	-18.32	0	7	0	76	515.635	9	↓ MOL2 SDF SMILES Flexibase

36638038

Analogs

36640542
36707800
36710405
10065870
10066358

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4-flu…

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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)	5.69	16.14	-39.21	1	6	1	68	490.58	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.69	13.34	-18.23	0	6	0	67	489.572	7	↓ MOL2 SDF SMILES Flexibase

36638076

Analogs

36707764
10065913

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-oxo-benzo[f]chromene-2-carboxamide N-(4-chloro-1,3-benzothiazol-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)	6.21	16.62	-39.8	1	6	1	68	507.035	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.21	14.18	-15.6	0	6	0	67	506.027	7	↓ MOL2 SDF SMILES Flexibase

36638207

Analogs

10066140

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4,5-d…

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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)	6.38	17.18	-52.82	1	6	1	68	500.644	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	14.74	-21.83	0	6	0	67	499.636	7	↓ MOL2 SDF SMILES Flexibase

36640332

Analogs

36710500
10066175

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	6.38	16.82	-35.94	1	6	1	68	500.644	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	14.73	-15.46	0	6	0	67	499.636	7	↓ MOL2 SDF SMILES Flexibase

36640399

Analogs

36710449
10066213
5121648

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(5,7-d…

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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)	6.38	16.77	-28.59	1	6	1	68	500.644	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	14.56	-16.47	0	6	0	67	499.636	7	↓ MOL2 SDF SMILES Flexibase

36640458

Analogs

10066254
10066248

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carbox N-(2-diethylaminoethyl)-N-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.99	15.56	-28.01	1	7	1	77	516.643	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.99	13.18	-20.24	0	7	0	76	515.635	8	↓ MOL2 SDF SMILES Flexibase

36640542

Analogs

36707800
36710405
36638038
10066358

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	5.81	15.57	-27.44	1	6	1	68	508.57	7	↓ MOL2 SDF SMILES Flexibase

36643308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxo-benzo[f]chromene-2-carboxamide N-(6-chloro-1,3-benzothiazol-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)	5.75	15.73	-46.67	1	6	1	68	493.008	6	↓ MOL2 SDF SMILES Flexibase

36643370

Analogs

36705133
36705146

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxamide N-[3-(dimethylamino)propyl]-N-(6…

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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)	5.99	16.64	-46.55	1	6	1	68	486.617	7	↓ MOL2 SDF SMILES Flexibase

36643504

Analogs

36707764

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxo-benzo[f]chromene-2-carboxamide N-(4-chloro-1,3-benzothiazol-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)	5.72	14.67	-38.05	1	6	1	68	493.008	6	↓ MOL2 SDF SMILES Flexibase

36643582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxo-benzo[f]chromene-2-carboxa N-(5,6-dimethoxy-1,3-benzothiazo…

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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)	4.72	14.43	-48.98	1	8	1	86	518.615	8	↓ MOL2 SDF SMILES Flexibase

36643647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxam N-[3-(dimethylamino)propyl]-N-(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)	5.90	16.69	-53.7	1	6	1	68	486.617	6	↓ MOL2 SDF SMILES Flexibase

36643689

Analogs

36706094

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxam N-[3-(dimethylamino)propyl]-N-(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)	5.90	16.82	-53.21	1	6	1	68	486.617	6	↓ MOL2 SDF SMILES Flexibase

36643729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-oxo-benzo[f]chromene-2-carboxam N-[3-(dimethylamino)propyl]-N-(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)	5.90	16.51	-46.62	1	6	1	68	486.617	6	↓ MOL2 SDF SMILES Flexibase

36643778

Analogs

10068716
20590125

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-oxo-benzo[f]chromene-2-carboxa N-(4,7-dimethoxy-1,3-benzothiazo…

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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)	5.11	13.77	-49.49	1	8	1	86	518.615	8	↓ MOL2 SDF SMILES Flexibase

60321056

Analogs

12464125

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-oxo-benzo[f]chromene-2-carbox N-(7-chloro-4-methoxy-1,3-benzot…

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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)	6.21	15.69	-53.78	1	7	1	77	537.061	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.21	13.25	-23.74	0	7	0	76	536.053	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 103421
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 = 103421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103421&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "103421"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was