ZINC 12

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ZINC Item

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13426921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-fluorophenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(4-fluorophenyl)imino]-N…

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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)	4.08	7.35	-28.04	2	5	1	65	367.4	4	↓ MOL2 SDF SMILES Flexibase

13426923

Analogs

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Popular Name: (2Z)-2-[(4-fluorophenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(4-fluorophenyl)imino]-N…

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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)	4.08	6.43	-17.15	1	5	0	64	366.392	4	↓ MOL2 SDF SMILES Flexibase

13426925

Analogs

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Popular Name: (2Z)-2-[(3-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(3-methoxyphenyl)imino]-…

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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)	3.95	5.58	-22.51	1	6	0	73	378.428	5	↓ MOL2 SDF SMILES Flexibase

13426927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(3-methoxyphenyl)imino]-…

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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)	3.95	5.66	-21.96	1	6	0	73	378.428	5	↓ MOL2 SDF SMILES Flexibase

13426929

Analogs

6646211

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2,5-dimethoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2,5-dimethoxyphenyl)imi…

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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)	3.96	5.03	-24.36	1	7	0	82	408.454	6	↓ MOL2 SDF SMILES Flexibase

13426931

Analogs

6646211

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2,5-dimethoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2,5-dimethoxyphenyl)imi…

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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)	3.96	5.07	-24.11	1	7	0	82	408.454	6	↓ MOL2 SDF SMILES Flexibase

13426933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-ethoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2-ethoxyphenyl)imino]-N…

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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)	4.30	6.61	-23.03	1	6	0	73	392.455	6	↓ MOL2 SDF SMILES Flexibase

13426935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-ethoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2-ethoxyphenyl)imino]-N…

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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)	4.30	6.72	-22.68	1	6	0	73	392.455	6	↓ MOL2 SDF SMILES Flexibase

13426943

Analogs

4592343

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-fluorophenyl)imino]-8-methoxy-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(4-fluorophenyl)imino]-8…

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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)	4.09	6.29	-20.64	1	6	0	73	396.418	5	↓ MOL2 SDF SMILES Flexibase

13426945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-methoxy-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-8-methoxy-2-[(2-methoxyphen…

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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	6.54	-26.73	2	7	1	84	409.462	6	↓ MOL2 SDF SMILES Flexibase

13426947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-methoxy-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-8-methoxy-2-[(2-methoxyphen…

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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	6.57	-26.53	2	7	1	84	409.462	6	↓ MOL2 SDF SMILES Flexibase

13426951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-chloro-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-6-chloro-2-[(2-methoxypheny…

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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)	4.58	6.27	-19.77	1	6	0	73	412.873	5	↓ MOL2 SDF SMILES Flexibase

13426953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-chloro-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-6-chloro-2-[(2-methoxypheny…

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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)	4.58	6.32	-19.07	1	6	0	73	412.873	5	↓ MOL2 SDF SMILES Flexibase

13426955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-chloro-2-[(3-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-6-chloro-2-[(3-methoxypheny…

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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)	4.60	6.19	-18.85	1	6	0	73	412.873	5	↓ MOL2 SDF SMILES Flexibase

13426957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-chloro-2-[(2,5-dimethoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-6-chloro-2-[(2,5-dimethoxyp…

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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)	4.61	5.53	-21.2	1	7	0	82	442.899	6	↓ MOL2 SDF SMILES Flexibase

13426959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-bromo-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-6-bromo-2-[(2-methoxyphenyl…

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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	7.38	-25.61	2	6	1	75	458.332	5	↓ MOL2 SDF SMILES Flexibase

13426969

Analogs

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Popular Name: (2Z)-2-[(2,4-dimethylphenyl)imino]-7-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2,4-dimethylphenyl)imin…

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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)	4.24	6.12	-27.34	3	6	1	86	393.463	4	↓ MOL2 SDF SMILES Flexibase

13426971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2,4-dimethylphenyl)imino]-7-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2,4-dimethylphenyl)imin…

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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)	4.24	6.16	-27.08	3	6	1	86	393.463	4	↓ MOL2 SDF SMILES Flexibase

13426973

Analogs

6646211

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-hydroxy-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-7-hydroxy-2-[(2-methoxyphen…

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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)	3.42	3.88	-27.51	3	7	1	95	395.435	5	↓ MOL2 SDF SMILES Flexibase

13426975

Analogs

6646211

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-hydroxy-2-[(2-methoxyphenyl)imino]-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-7-hydroxy-2-[(2-methoxyphen…

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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)	3.42	3.92	-27.37	3	7	1	95	395.435	5	↓ MOL2 SDF SMILES Flexibase

13426977

Analogs

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Popular Name: (2Z)-2-[(2,5-dimethoxyphenyl)imino]-7-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide (2Z)-2-[(2,5-dimethoxyphenyl)imi…

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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	2.23	-25.83	2	8	0	103	424.453	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147269
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 = 147269 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147269&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": "147269"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results