ZINC 12

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11812701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(4-isobutylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide 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)	3.95	0.09	-40.59	2	5	1	56	411.566	7	↓ MOL2 SDF SMILES Flexibase

11812704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(4-isobutylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide 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)	3.95	0	-44.25	2	5	1	56	411.566	7	↓ MOL2 SDF SMILES Flexibase

11976668

Analogs

11976673
11787997
11787998

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-8-benzyl-1-oxa-8-azaspi…

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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)	2.65	-0.84	-41.86	2	5	1	56	355.458	5	↓ MOL2 SDF SMILES Flexibase

11976673

Analogs

11976668
11787997

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-benzyl-1-oxa-8-azaspi…

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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)	2.65	-0.86	-40.93	2	5	1	56	355.458	5	↓ MOL2 SDF SMILES Flexibase

11977926

Analogs

11977931

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carbo N-[[(2S)-8-[(2-hydroxy-5-methoxy…

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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)	2.62	-2.58	-40.98	3	7	1	85	401.483	6	↓ MOL2 SDF SMILES Flexibase

11977931

Analogs

11977926

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2-hydroxy-5-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carbo N-[[(2R)-8-[(2-hydroxy-5-methoxy…

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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)	2.62	-2.54	-39.79	3	7	1	85	401.483	6	↓ MOL2 SDF SMILES Flexibase

11980366

Analogs

11980371

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-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)	2.69	-0.55	-40.05	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

11980371

Analogs

11980366

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-[(2,5-dimethoxyphenyl…

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Activity (Go SEA)

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)	2.69	-0.71	-37.96	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

11995359

Analogs

11995360

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2,3-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-8-[(2,3-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)	2.47	-0.14	-40.64	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

11995360

Analogs

11995359

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2,3-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-[(2,3-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)	2.47	-0.29	-39.9	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

11996380

Analogs

11996381
12025612
12025621

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(4-hydroxy-3-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carbo N-[[(2S)-8-[(4-hydroxy-3-methoxy…

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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)	1.99	-2.54	-50.28	3	7	1	85	401.483	6	↓ MOL2 SDF SMILES Flexibase

11996381

Analogs

12025612
12025621
11996380

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(4-hydroxy-3-methoxy-phenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carbo N-[[(2R)-8-[(4-hydroxy-3-methoxy…

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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)	1.99	-2.47	-47.78	3	7	1	85	401.483	6	↓ MOL2 SDF SMILES Flexibase

11996477

Analogs

11996478

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-8-[(2-hydroxyphenyl)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)	2.59	-2.54	-40.8	3	6	1	76	371.457	5	↓ MOL2 SDF SMILES Flexibase

11996478

Analogs

11996477

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-[(2-hydroxyphenyl)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)	2.59	-2.7	-39.17	3	6	1	76	371.457	5	↓ MOL2 SDF SMILES Flexibase

11999537

Analogs

11999540

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxami N-[[(2S)-8-[(2,4,5-trimethoxyphe…

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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)	2.28	-0.22	-45.4	2	8	1	84	445.536	8	↓ MOL2 SDF SMILES Flexibase

11999540

Analogs

11999537

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxami N-[[(2R)-8-[(2,4,5-trimethoxyphe…

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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)	2.28	-0.4	-44.68	2	8	1	84	445.536	8	↓ MOL2 SDF SMILES Flexibase

12025612

Analogs

12025621
11996380
11996381

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-8-[(3,4-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)	2.30	-0.59	-50.2	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

12025621

Analogs

11996380
11996381

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-[(3,4-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)	2.30	-0.52	-47.96	2	7	1	74	415.51	7	↓ MOL2 SDF SMILES Flexibase

12026394

Analogs

12026395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-8-[(4-hydroxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]furan-2-carboxamide N-[[(3S)-8-[(4-hydroxyphenyl)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)	2.17	-2.77	-44.14	3	6	1	76	371.457	5	↓ MOL2 SDF SMILES Flexibase

12026395

Analogs

12026394

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-8-[(4-hydroxyphenyl)methyl]-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]furan-2-carboxamide N-[[(3R)-8-[(4-hydroxyphenyl)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)	2.17	-2.83	-44.47	3	6	1	76	371.457	5	↓ MOL2 SDF SMILES Flexibase

12026400

Analogs

12026405

Draw Identity 99% 90% 80% 70%

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)	2.82	0.33	-50.9	2	7	1	82	413.494	7	↓ MOL2 SDF SMILES Flexibase

12026405

Analogs

12026400

Draw Identity 99% 90% 80% 70%

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)	2.82	0.24	-54.47	2	7	1	82	413.494	7	↓ MOL2 SDF SMILES Flexibase

12034653

Analogs

12034654

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2S)-8-[(2,6-difluorophenyl)…

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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)	2.88	0.45	-37.34	2	5	1	56	391.438	5	↓ MOL2 SDF SMILES Flexibase

12034654

Analogs

12034653

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide N-[[(2R)-8-[(2,6-difluorophenyl)…

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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)	2.88	0.4	-39.32	2	5	1	56	391.438	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45884
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 = 45884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45884&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": "45884"        

    });
</script>

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