ZINC 12

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ZINC Item

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41645042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-(p-tolylmethyl)-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-4-methyl-8-(p-tolylmethyl)-…

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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)	3.84	9.12	-9.54	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41645048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-chlorophenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(2-chlorophenyl)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)	4.02	9.06	-10.55	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase

41645052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-fluorophenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(4-fluorophenyl)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)	3.55	8.52	-11.04	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase

41645055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-[(4-chlorophenyl)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)	4.06	8.98	-10.32	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase

41645058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benz (2Z)-8-[(3,4-dimethoxyphenyl)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)	3.03	7.64	-13.77	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase

41645070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(2,4-dichlorophenyl)meth…

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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	9.57	-11.05	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase

41645073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(3,4-dichlorophenyl)meth…

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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	9.42	-11.08	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase

41645082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1S)-1-phenylethyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-4-methyl-8-[(1S)-1-phenylet…

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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)	3.94	9.51	-8.68	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41645085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-4-methyl-8-[(1R)-1-phenylethyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-4-methyl-8-[(1R)-1-phenylet…

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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)	3.94	9.35	-9.03	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase

41645113

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.39	8.45	-9.5	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41645143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-methoxyphenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(4-methoxyphenyl)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)	3.44	7.75	-11.36	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase

41645148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2-methoxyphenyl)methyl]-4-methyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-[(2-methoxyphenyl)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)	3.40	7.91	-10.76	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.75	-47.56	1	6	1	66	415.469	4	↓ MOL2 SDF SMILES Flexibase

41653765

Analogs

20648817
13722697

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(p-tolylmethyl)-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-(p-tolylmethyl)-2-(3-pyri…

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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)	3.46	8.47	-9.63	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41653771

Analogs

20647485
20648817
13722697

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(4-chlorophenyl)methyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(4-chlorophenyl)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)	3.69	8.32	-10.46	0	5	0	56	404.853	3	↓ MOL2 SDF SMILES Flexibase

41653782

Analogs

20647485
13736529
20648817

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(2,4-dichlorophenyl)meth…

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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)	4.29	8.99	-10.81	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase

41653787

Analogs

20647485
13722697
20648817

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3,4-dichlorophenyl)methyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(3,4-dichlorophenyl)meth…

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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)	4.29	8.77	-11.18	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase

41653801

Analogs

20648817
13722697
13690200

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1S)-1-phenylethyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(1S)-1-phenylethyl]-2-(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)	3.57	8.84	-8.77	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41653807

Analogs

20648817
13722697
13690200

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(1R)-1-phenylethyl]-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-[(1R)-1-phenylethyl]-2-(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)	3.57	8.71	-9.1	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase

41653864

Analogs

20648817
13722697

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-benzyl-2-(3-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-benzyl-2-(3-pyridylmethyl…

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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)	3.01	7.79	-9.62	0	5	0	56	370.408	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 559864
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 = 559864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=559864&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": "559864"        

    });
</script>

ZINC 12

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