ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2085473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(2-ethoxy-5-methoxyphenyl)-6-iodo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(2-ethoxy-5-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)	4.57	-0.64	-18.66	2	8	0	89	599.425	9	↓ MOL2 SDF SMILES Flexibase

2085474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(2-ethoxy-5-methoxyphenyl)-6-iodo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(2-ethoxy-5-me…

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Activity (Go SEA)

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)	4.57	-2.21	-21.49	2	8	0	89	599.425	9	↓ MOL2 SDF SMILES Flexibase

2085851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(5-bromo-2-propoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(5-bromo-2-pro…

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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)	4.77	-0.5	-17.94	2	7	0	79	536.426	9	↓ MOL2 SDF SMILES Flexibase

2085852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(5-bromo-2-propoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(5-bromo-2-pro…

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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)	4.77	-2.08	-19.45	2	7	0	79	536.426	9	↓ MOL2 SDF SMILES Flexibase

2085854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-(2-(2-ethoxyphenyl)-6-iodo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 2-ethoxy-N-(2-(2-ethoxyphenyl)-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)	4.77	-0.41	-20.53	2	7	0	79	557.388	7	↓ MOL2 SDF SMILES Flexibase

2085855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-N-(2-(2-ethoxyphenyl)-6-iodo-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 2-ethoxy-N-(2-(2-ethoxyphenyl)-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)	4.77	-2.04	-21.12	2	7	0	79	557.388	7	↓ MOL2 SDF SMILES Flexibase

2085862

Analogs

39920338
39920339
39920344
39920345
39920346

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-2-(5-bromo-2-ethoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide N-(6-bromo-2-(5-bromo-2-ethoxyph…

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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)	4.35	-1.83	-17.72	2	6	0	70	545.231	5	↓ MOL2 SDF SMILES Flexibase

2085863

Analogs

39920338
39920339
39920342
39920343
39920344

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-2-(5-bromo-2-ethoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide N-(6-bromo-2-(5-bromo-2-ethoxyph…

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Activity (Go SEA)

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)	4.35	-1.85	-17.74	2	6	0	70	545.231	5	↓ MOL2 SDF SMILES Flexibase

2085864

Analogs

39919398
39919399
39919400
39919401
39919402

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(2S)-2-(3-chlorophenyl)-4-keto-1,2-dihydroquinazolin-3-yl]benzamide 4-allyloxy-N-[(2S)-2-(3-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)	3.75	-0.56	-18.39	2	6	0	70	433.895	6	↓ MOL2 SDF SMILES Flexibase

2085865

Analogs

39919398
39919399
39919400
39919401
39919402

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(2R)-2-(3-chlorophenyl)-4-keto-1,2-dihydroquinazolin-3-yl]benzamide 4-allyloxy-N-[(2R)-2-(3-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)	3.75	-1.75	-22.58	2	6	0	70	433.895	6	↓ MOL2 SDF SMILES Flexibase

2085869

Analogs

39919488
39919489
39919490
39919491
39919492

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(3-bromophenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(3-bromophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.88	-1.17	-18.31	2	6	0	70	478.346	6	↓ MOL2 SDF SMILES Flexibase

2085870

Analogs

39919488
39919489
39919490
39919491
39919492

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(3-bromophenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(3-bromophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.88	-2.36	-22.42	2	6	0	70	478.346	6	↓ MOL2 SDF SMILES Flexibase

2085979

Analogs

39920324
39920325
39920422
39920423
39920432

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-2-(4-chlorophenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)-2-iodobenzamide N-(6-bromo-2-(4-chlorophenyl)-4-…

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Activity (Go SEA)

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	-2.56	-18.24	2	5	0	61	582.623	3	↓ MOL2 SDF SMILES Flexibase

2085980

Analogs

39920324
39920325
39920422
39920423
39920432

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-2-(4-chlorophenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)-2-iodobenzamide N-(6-bromo-2-(4-chlorophenyl)-4-…

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Activity (Go SEA)

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	-3.7	-19.82	2	5	0	61	582.623	3	↓ MOL2 SDF SMILES Flexibase

2085991

Analogs

39919392
39919393
39919398
39919399
39919400

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(4-methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(4-methoxyphen…

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Activity (Go SEA)

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	-0.39	-19.99	2	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

2085992

Analogs

39919398
39919399
39919400
39919401
39919402

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(2-(4-methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(2-(4-methoxyphen…

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Activity (Go SEA)

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	-0.4	-20.03	2	7	0	79	429.476	7	↓ MOL2 SDF SMILES Flexibase

2086007

Analogs

39920036
39920037
39920038
39920039
39920040

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-allyloxyphenyl)-4-keto-1,2-dihydroquinazolin-3-yl]-4-butoxy-benzamide N-[(2S)-2-(2-allyloxyphenyl)-4-k…

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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)	4.54	0.39	-17.99	2	7	0	79	471.557	10	↓ MOL2 SDF SMILES Flexibase

2086008

Analogs

39920036
39920037
39920038
39920039
39920040

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-allyloxyphenyl)-4-keto-1,2-dihydroquinazolin-3-yl]-4-butoxy-benzamide N-[(2R)-2-(2-allyloxyphenyl)-4-k…

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Activity (Go SEA)

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)	4.54	-1.18	-17.64	2	7	0	79	471.557	10	↓ MOL2 SDF SMILES Flexibase

2086021

Analogs

39919490
39919491
39920326
39920327
39920335

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(6-bromo-4-oxo-2-(4-propoxyphenyl)-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(6-bromo-4-oxo-2-…

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Activity (Go SEA)

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)	4.82	-2.22	-21.56	2	7	0	79	536.426	9	↓ MOL2 SDF SMILES Flexibase

2086022

Analogs

39919490
39919491
39920326
39920327
39920335

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(6-bromo-4-oxo-2-(4-propoxyphenyl)-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(6-bromo-4-oxo-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.82	-2.25	-22.44	2	7	0	79	536.426	9	↓ MOL2 SDF SMILES Flexibase

2086031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(2S)-2-(2,4-dimethylphenyl)-4-keto-1,2-dihydroquinazolin-3-yl]benzamide 4-allyloxy-N-[(2S)-2-(2,4-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)	3.92	-0.82	-18.35	2	6	0	70	427.504	6	↓ MOL2 SDF SMILES Flexibase

2086032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(2R)-2-(2,4-dimethylphenyl)-4-keto-1,2-dihydroquinazolin-3-yl]benzamide 4-allyloxy-N-[(2R)-2-(2,4-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.92	-0.92	-21.77	2	6	0	70	427.504	6	↓ MOL2 SDF SMILES Flexibase

2086033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(6-bromo-2-(5-ethoxy-2-methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(6-bromo-2-(5-eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.30	-0.56	-19.43	2	8	0	89	552.425	9	↓ MOL2 SDF SMILES Flexibase

2086034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(allyloxy)-N-(6-bromo-2-(5-ethoxy-2-methoxyphenyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide 4-(allyloxy)-N-(6-bromo-2-(5-eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.30	-0.58	-19.49	2	8	0	89	552.425	9	↓ MOL2 SDF SMILES Flexibase

64549435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-[(2R)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide 4-ethoxy-N-[(2R)-2-(4-methoxyphe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	9.13	-19.72	2	7	0	80	417.465	6	↓ MOL2 SDF SMILES Flexibase

64549436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-[(2S)-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide 4-ethoxy-N-[(2S)-2-(4-methoxyphe…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	8	-21.54	2	7	0	80	417.465	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230880
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 = 230880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230880&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": "230880"        

    });
</script>

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