ZINC 12

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ZINC Item

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41501034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-bromophenyl)methoxy]-7-methyl-benzofuran-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)	5.94	11.78	-12.31	0	5	0	58	465.299	4	↓ MOL2 SDF SMILES Flexibase

41501226

Analogs

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-bromophenyl)methoxy]-4-methyl-benzofuran-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)	5.94	11.69	-11.3	0	5	0	58	465.299	4	↓ MOL2 SDF SMILES Flexibase

41501519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-7-methyl-6-[(4-nitrophenyl)methoxy]benzofuran-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)	5.09	11.87	-17.11	0	8	0	104	431.4	5	↓ MOL2 SDF SMILES Flexibase

41501720

Analogs

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-6-[(4-nitrophenyl)methoxy]benzofuran-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)	5.09	11.78	-15.64	0	8	0	104	431.4	5	↓ MOL2 SDF SMILES Flexibase

41501755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-nitrophenyl)methoxy]benzofuran-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)	4.71	11.13	-17.34	0	8	0	104	417.373	5	↓ MOL2 SDF SMILES Flexibase

41502033

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)	5.30	11.8	-16.02	0	7	0	84	444.439	6	↓ MOL2 SDF SMILES Flexibase

41502217

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)	5.30	11.72	-14.92	0	7	0	84	444.439	6	↓ MOL2 SDF SMILES Flexibase

41503464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2-chloro-4-fluoro-phenyl)methoxy]-7-methyl-benzofuran-3-o (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)	5.90	11.8	-11.1	0	5	0	58	438.838	4	↓ MOL2 SDF SMILES Flexibase

41503648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2-chloro-4-fluoro-phenyl)methoxy]-4-methyl-benzofuran-3-o (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)	5.90	11.72	-10.84	0	5	0	58	438.838	4	↓ MOL2 SDF SMILES Flexibase

41503966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(3-methoxyphenyl)methoxy]-7-methyl-benzofuran-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)	5.16	10.45	-13.55	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41504159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(3-methoxyphenyl)methoxy]-4-methyl-benzofuran-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)	5.16	10.37	-12.77	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41504497

Analogs

41505613
41433299
41432801

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-7-methyl-6-[(4-vinylphenyl)methoxy]benzofuran-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)	5.98	12.24	-12.32	0	5	0	58	412.441	5	↓ MOL2 SDF SMILES Flexibase

41504702

Analogs

41505801
41433395
41432896

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-6-[(4-vinylphenyl)methoxy]benzofuran-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)	5.98	12.16	-11.45	0	5	0	58	412.441	5	↓ MOL2 SDF SMILES Flexibase

41504740

Analogs

9530428
9576096
9483029

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-vinylphenyl)methoxy]benzofuran-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)	5.60	11.5	-12.52	0	5	0	58	398.414	5	↓ MOL2 SDF SMILES Flexibase

41505613

Analogs

41504497
41432801
41433299

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-methoxyphenyl)methoxy]-7-methyl-benzofuran-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)	5.18	10.45	-13.45	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41505801

Analogs

41504702
41432896
41433395

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(4-methoxyphenyl)methoxy]-4-methyl-benzofuran-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)	5.18	10.37	-12.52	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41506710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2-methoxyphenyl)methoxy]-7-methyl-benzofuran-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)	5.14	10.61	-12.03	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41506905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2-methoxyphenyl)methoxy]-4-methyl-benzofuran-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)	5.14	10.52	-12.2	0	6	0	67	416.429	5	↓ MOL2 SDF SMILES Flexibase

41508744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2,6-difluorophenyl)methoxy]-7-methyl-benzofuran-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)	5.36	11.21	-13.18	0	5	0	58	422.383	4	↓ MOL2 SDF SMILES Flexibase

41508947

Analogs

41435389

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2,6-difluorophenyl)methoxy]-4-methyl-benzofuran-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)	5.36	11.12	-13.03	0	5	0	58	422.383	4	↓ MOL2 SDF SMILES Flexibase

41509146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(2,6-difluorophenyl)methoxy]benzofuran-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)	4.98	10.48	-13.36	0	5	0	58	408.356	4	↓ MOL2 SDF SMILES Flexibase

41509605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(3-fluorophenyl)methoxy]-7-methyl-benzofuran-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)	5.27	11.22	-13.17	0	5	0	58	404.393	4	↓ MOL2 SDF SMILES Flexibase

41509804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(3-fluorophenyl)methoxy]-4-methyl-benzofuran-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)	5.27	11.14	-12.15	0	5	0	58	404.393	4	↓ MOL2 SDF SMILES Flexibase

41509994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-[(3-fluorophenyl)methoxy]benzofuran-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)	4.89	10.48	-13.26	0	5	0	58	390.366	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 536154
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 = 536154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=536154&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": "536154"        

    });
</script>

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