ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41650094

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.96	9.57	-10.1	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.96	12.4	-47.43	1	6	1	62	442.491	3	↓ MOL2 SDF SMILES Flexibase

41650105

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2-chlorophenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1, (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.14	9.49	-12.66	0	6	0	61	461.901	3	↓ MOL2 SDF SMILES Flexibase

41650115

Analogs

12442578
28541909
12442513

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-fluorophenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1, (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.68	8.97	-12.29	0	6	0	61	445.446	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	11.81	-53.51	1	6	1	62	446.454	3	↓ MOL2 SDF SMILES Flexibase

41650120

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-chlorophenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1, (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.19	9.42	-11.64	0	6	0	61	461.901	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.19	12.27	-52.43	1	6	1	62	462.909	3	↓ MOL2 SDF SMILES Flexibase

41650126

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3- (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.16	8.09	-15.01	0	8	0	80	487.508	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	10.95	-54.46	1	8	1	81	488.516	5	↓ MOL2 SDF SMILES Flexibase

41650146

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2,4-dichlorophenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.80	10	-12.69	0	6	0	61	496.346	3	↓ MOL2 SDF SMILES Flexibase

41650151

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(3,4-dichlorophenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.80	9.87	-11.96	0	6	0	61	496.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	12.72	-55.48	1	6	1	62	497.354	3	↓ MOL2 SDF SMILES Flexibase

41650168

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-8-[(1S)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.07	9.95	-10.3	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase

41650173

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-8-[(1R)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.07	9.72	-11.39	0	6	0	61	441.483	3	↓ MOL2 SDF SMILES Flexibase

41650223

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-benzyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.51	8.9	-11.24	0	6	0	61	427.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	11.75	-47.08	1	6	1	62	428.464	3	↓ MOL2 SDF SMILES Flexibase

41650276

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-methoxyphenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1 (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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	8.19	-12.86	0	7	0	70	457.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.57	11.05	-50.58	1	7	1	72	458.49	4	↓ MOL2 SDF SMILES Flexibase

41650288

Analogs

12442578
12442513
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2-methoxyphenyl)methyl]-4-methyl-7,9-dihydrofuro[2,3-f][1 (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.52	8.34	-12.97	0	7	0	70	457.482	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	11.18	-43.48	1	7	1	72	458.49	4	↓ MOL2 SDF SMILES Flexibase

41661226

Analogs

20649222
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(p-tolylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.58	8.91	-10.19	0	6	0	61	427.456	3	↓ MOL2 SDF SMILES Flexibase

41661238

Analogs

28541909
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2-chlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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)	4.77	8.78	-11.03	0	6	0	61	447.874	3	↓ MOL2 SDF SMILES Flexibase

41661251

Analogs

28541909
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-fluorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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	8.3	-11.69	0	6	0	61	431.419	3	↓ MOL2 SDF SMILES Flexibase

41661257

Analogs

28541909
20649222
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-chlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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)	4.81	8.75	-10.92	0	6	0	61	447.874	3	↓ MOL2 SDF SMILES Flexibase

41661263

Analogs

13688168
13731921

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	3.78	7.42	-14.77	0	8	0	80	473.481	5	↓ MOL2 SDF SMILES Flexibase

41661287

Analogs

28541909
20649222
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]ben (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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)	5.42	9.34	-12.63	0	6	0	61	482.319	3	↓ MOL2 SDF SMILES Flexibase

41661293

Analogs

28541909
20649222
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]ben (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	5.42	9.2	-12.48	0	6	0	61	482.319	3	↓ MOL2 SDF SMILES Flexibase

41661310

Analogs

32056354
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(1S)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.70	9.29	-9.25	0	6	0	61	427.456	3	↓ MOL2 SDF SMILES Flexibase

41661317

Analogs

32056354
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(1R)-1-phenylethyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.70	9.14	-9.59	0	6	0	61	427.456	3	↓ MOL2 SDF SMILES Flexibase

41661378

Analogs

32056354
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-benzyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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	8.24	-10.14	0	6	0	61	413.429	3	↓ MOL2 SDF SMILES Flexibase

41661397

Analogs

32056354
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.19	7.53	-11.97	0	7	0	70	443.455	4	↓ MOL2 SDF SMILES Flexibase

41661409

Analogs

32056354
30822688

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-[(2-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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)	4.14	7.71	-11.34	0	7	0	70	443.455	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.53	-43.86	1	7	1	72	444.463	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561606
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 = 561606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561606&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": "561606"        

    });
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