ZINC 12

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ZINC Item

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11839517

Analogs

11839518

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(2-fluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-3-methyl-butanamide N-[[(3S)-8-[(2-fluorophenyl)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)	3.45	-0.22	-38.71	2	4	1	43	363.497	6	↓ MOL2 SDF SMILES Flexibase

11839518

Analogs

11839517

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(2-fluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-3-methyl-butanamide N-[[(3R)-8-[(2-fluorophenyl)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)	3.45	-0.17	-41.29	2	4	1	43	363.497	6	↓ MOL2 SDF SMILES Flexibase

11975527

Analogs

11975532
12035891
12035894

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-acetamide N-[[(2S)-8-[(2,5-dimethylphenyl)…

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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)	2.49	-0.81	-45.1	2	5	1	52	361.506	6	↓ MOL2 SDF SMILES Flexibase

11975532

Analogs

12035891
12035894
11975527

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2,5-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-acetamide N-[[(2R)-8-[(2,5-dimethylphenyl)…

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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)	2.49	-0.81	-48.45	2	5	1	52	361.506	6	↓ MOL2 SDF SMILES Flexibase

11997662

Analogs

11997666

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(2-methoxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamide N-[[(3S)-8-[(2-methoxyphenyl)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)	1.73	-1.4	-39.99	2	5	1	52	333.452	5	↓ MOL2 SDF SMILES Flexibase

11997666

Analogs

11997662

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(2-methoxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamide N-[[(3R)-8-[(2-methoxyphenyl)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)	1.73	-1.22	-41.98	2	5	1	52	333.452	5	↓ MOL2 SDF SMILES Flexibase

11998570

Analogs

11998571

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(2-allyloxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-propanamide N-[[(3S)-8-[(2-allyloxyphenyl)me…

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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	-0.48	-39.62	2	5	1	52	387.544	8	↓ MOL2 SDF SMILES Flexibase

11998571

Analogs

11998570

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(2-allyloxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-propanamide N-[[(3R)-8-[(2-allyloxyphenyl)me…

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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	-0.3	-41.83	2	5	1	52	387.544	8	↓ MOL2 SDF SMILES Flexibase

12000525

Analogs

12000533

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3S)-8-[(2,3,6-trifluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamid 2-methoxy-N-[[(3S)-8-[(2,3,6-tri…

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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)	2.01	0.44	-43.8	2	5	1	52	387.422	6	↓ MOL2 SDF SMILES Flexibase

12000533

Analogs

12000525

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3R)-8-[(2,3,6-trifluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamid 2-methoxy-N-[[(3R)-8-[(2,3,6-tri…

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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)	2.01	0.36	-46.13	2	5	1	52	387.422	6	↓ MOL2 SDF SMILES Flexibase

12034488

Analogs

12034489

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(3-fluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamide N-[[(3S)-8-[(3-fluorophenyl)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)	1.86	-0.78	-49	2	4	1	43	321.416	4	↓ MOL2 SDF SMILES Flexibase

12034489

Analogs

12034488

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(3-fluorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]acetamide N-[[(3R)-8-[(3-fluorophenyl)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)	1.86	-0.65	-48.7	2	4	1	43	321.416	4	↓ MOL2 SDF SMILES Flexibase

12035122

Analogs

12035125

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(2,5-dimethoxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methoxy-acetamide N-[[(3S)-8-[(2,5-dimethoxyphenyl…

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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)	1.71	-1.45	-42.77	2	7	1	70	393.504	8	↓ MOL2 SDF SMILES Flexibase

12035125

Analogs

12035122

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(2,5-dimethoxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methoxy-acetamide N-[[(3R)-8-[(2,5-dimethoxyphenyl…

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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)	1.71	-1.39	-41.71	2	7	1	70	393.504	8	↓ MOL2 SDF SMILES Flexibase

12035891

Analogs

12035894
11975527
11975532

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2S)-8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamid 2-methoxy-N-[[(2S)-8-[(2,4,5-tri…

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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)	2.87	-0.52	-44.99	2	5	1	52	375.533	6	↓ MOL2 SDF SMILES Flexibase

12035894

Analogs

11975527
11975532
12035891

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2R)-8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamid 2-methoxy-N-[[(2R)-8-[(2,4,5-tri…

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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)	2.87	-0.53	-48.25	2	5	1	52	375.533	6	↓ MOL2 SDF SMILES Flexibase

12040761

Analogs

12040764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(3-chlorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-propanamide N-[[(3S)-8-[(3-chlorophenyl)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)	3.46	-1.21	-46	2	4	1	43	365.925	5	↓ MOL2 SDF SMILES Flexibase

12040764

Analogs

12040761

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(3-chlorophenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-propanamide N-[[(3R)-8-[(3-chlorophenyl)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)	3.46	-1.16	-44.4	2	4	1	43	365.925	5	↓ MOL2 SDF SMILES Flexibase

12040834

Analogs

12040842

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(4-isobutylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide N-[[(2S)-8-[(4-isobutylphenyl)me…

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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)	3.02	-0.64	-44.04	2	4	1	43	359.534	6	↓ MOL2 SDF SMILES Flexibase

12040842

Analogs

12040834

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(4-isobutylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide N-[[(2R)-8-[(4-isobutylphenyl)me…

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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)	3.02	-0.55	-41.49	2	4	1	43	359.534	6	↓ MOL2 SDF SMILES Flexibase

12210973

Analogs

12210976

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(4-methoxy-3-methyl-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methyl-prop N-[[(2S)-8-[(4-methoxy-3-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)	3.24	-0.64	-45.17	2	5	1	52	375.533	6	↓ MOL2 SDF SMILES Flexibase

12210976

Analogs

12210973

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(4-methoxy-3-methyl-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methyl-prop N-[[(2R)-8-[(4-methoxy-3-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)	3.24	-0.73	-47.59	2	5	1	52	375.533	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 58339
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 = 58339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=58339&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": "58339"        

    });
</script>

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Structural Results Found: (before additional filtering)

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