ZINC 12

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36112466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide 2-(difluoromethoxy)-N-[[(3R)-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)	3.39	6.72	-13.53	1	5	0	57	335.306	5	↓ MOL2 SDF SMILES Flexibase

36112468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide 2-(difluoromethoxy)-N-[[(3S)-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)	3.39	6.78	-13.46	1	5	0	57	335.306	5	↓ MOL2 SDF SMILES Flexibase

53495463

Analogs

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Popular Name: 4-allyloxy-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methoxy-benzamide 4-allyloxy-N-[[(3R)-2,3-dihydro-…

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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)	2.57	6.59	-13.09	1	6	0	66	355.39	7	↓ MOL2 SDF SMILES Flexibase

53495465

Analogs

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Popular Name: 4-allyloxy-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methoxy-benzamide 4-allyloxy-N-[[(3S)-2,3-dihydro-…

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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)	2.57	6.66	-12.98	1	6	0	66	355.39	7	↓ MOL2 SDF SMILES Flexibase

13010122

Analogs

13010123

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Popular Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,2-dimethylpropanoylamino)-N-methyl-benzamide N-[[(3R)-2,3-dihydro-1,4-benzodi…

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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)	2.91	9.14	-26.28	1	6	0	68	382.46	5	↓ MOL2 SDF SMILES Flexibase

13010123

Analogs

13010122

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,2-dimethylpropanoylamino)-N-methyl-benzamide N-[[(3S)-2,3-dihydro-1,4-benzodi…

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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)	2.91	8.74	-25.95	1	6	0	68	382.46	5	↓ MOL2 SDF SMILES Flexibase

13010660

Analogs

13010662

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Popular Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(prop-2-ynylsulfamoyl)benzamide N-[[(3R)-2,3-dihydro-1,4-benzodi…

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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)	1.28	5.15	-17.31	1	7	0	85	400.456	6	↓ MOL2 SDF SMILES Flexibase

13010662

Analogs

13010660

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(prop-2-ynylsulfamoyl)benzamide N-[[(3S)-2,3-dihydro-1,4-benzodi…

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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)	1.28	5.18	-18.41	1	7	0	85	400.456	6	↓ MOL2 SDF SMILES Flexibase

57972396

Analogs

9384887
9384888

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Popular Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxy-5-methoxy-2-nitro-benzamide N-[[(3R)-2,3-dihydro-1,4-benzodi…

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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)	2.19	7.41	-14.92	1	9	0	112	388.376	7	↓ MOL2 SDF SMILES Flexibase

57972411

Analogs

9384887
9384888

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Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxy-5-methoxy-2-nitro-benzamide N-[[(3S)-2,3-dihydro-1,4-benzodi…

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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)	2.19	7.47	-16.3	1	9	0	112	388.376	7	↓ MOL2 SDF SMILES Flexibase

57972461

Analogs

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Popular Name: 3,5-dichloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-N-methyl-benzamide 3,5-dichloro-N-[[(3R)-2,3-dihydr…

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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)	3.32	8.82	-13.06	0	5	0	48	382.243	4	↓ MOL2 SDF SMILES Flexibase

57972471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-N-methyl-benzamide 3,5-dichloro-N-[[(3S)-2,3-dihydr…

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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)	3.32	8.21	-10.22	0	5	0	48	382.243	4	↓ MOL2 SDF SMILES Flexibase

57991642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(methylsulfamoyl)benzamide N-[[(3R)-2,3-dihydro-1,4-benzodi…

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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)	1.12	3.82	-16.64	1	7	0	85	376.434	5	↓ MOL2 SDF SMILES Flexibase

57991645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(methylsulfamoyl)benzamide N-[[(3S)-2,3-dihydro-1,4-benzodi…

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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)	1.12	3.97	-19.82	1	7	0	85	376.434	5	↓ MOL2 SDF SMILES Flexibase

2090202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzamide 4-allyloxy-N-[(1S)-1-[(3S)-2,3-d…

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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)	3.31	-0.18	-9.7	1	5	0	56	339.391	6	↓ MOL2 SDF SMILES Flexibase

2090204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzamide 4-allyloxy-N-[(1R)-1-[(3S)-2,3-d…

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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)	3.31	0.23	-8.96	1	5	0	56	339.391	6	↓ MOL2 SDF SMILES Flexibase

2090205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzamide 4-allyloxy-N-[(1S)-1-[(3R)-2,3-d…

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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)	3.31	0.2	-8.92	1	5	0	56	339.391	6	↓ MOL2 SDF SMILES Flexibase

2090206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzamide 4-allyloxy-N-[(1R)-1-[(3R)-2,3-d…

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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)	3.31	-0.17	-9.7	1	5	0	56	339.391	6	↓ MOL2 SDF SMILES Flexibase

52526316

Analogs

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Popular Name: 4-(2-amino-2-oxo-ethoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-benzamide 4-(2-amino-2-oxo-ethoxy)-N-[[(3R…

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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)	0.84	5.72	-22.15	2	7	0	91	356.378	6	↓ MOL2 SDF SMILES Flexibase

52526318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-amino-2-oxo-ethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-benzamide 4-(2-amino-2-oxo-ethoxy)-N-[[(3S…

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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)	0.84	5.12	-19.34	2	7	0	91	356.378	6	↓ MOL2 SDF SMILES Flexibase

55414243

Analogs

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Popular Name: 5-acetamido-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide 5-acetamido-2-chloro-N-[[(3R)-2,…

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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)	2.10	5.3	-15.81	2	6	0	77	360.797	4	↓ MOL2 SDF SMILES Flexibase

55414244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetamido-2-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide 5-acetamido-2-chloro-N-[[(3S)-2,…

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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)	2.10	5.36	-15.57	2	6	0	77	360.797	4	↓ MOL2 SDF SMILES Flexibase

67741312

Analogs

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Popular Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-hydroxy-N,2-dimethyl-benzamide N-[[(3R)-2,3-dihydro-1,4-benzodi…

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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)	2.39	5.53	-12.17	1	5	0	59	313.353	3	↓ MOL2 SDF SMILES Flexibase

67741313

Analogs

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Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-hydroxy-N,2-dimethyl-benzamide N-[[(3S)-2,3-dihydro-1,4-benzodi…

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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)	2.39	5.72	-14.96	1	5	0	59	313.353	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38616
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 = 38616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38616&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": "38616"        

    });
</script>

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