ZINC 12

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ZINC Item

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35637861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-methylbenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3S)-4-(4-methylbenzoyl)-8-(2-ph…

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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)	0.58	9.56	-44.95	0	7	-1	90	421.473	4	↓ MOL2 SDF SMILES Flexibase

35637862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-methylbenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic (3R)-4-(4-methylbenzoyl)-8-(2-ph…

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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)	0.58	9.62	-45.36	0	7	-1	90	421.473	4	↓ MOL2 SDF SMILES Flexibase

35639040

Analogs

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Popular Name: (3S)-4-(4-fluorobenzoyl)-N-isopropyl-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamid (3S)-4-(4-fluorobenzoyl)-N-isopr…

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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	8.34	-19.44	1	7	0	79	467.541	5	↓ MOL2 SDF SMILES Flexibase

35639042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-isopropyl-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamid (3R)-4-(4-fluorobenzoyl)-N-isopr…

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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	7.68	-18.94	1	7	0	79	467.541	5	↓ MOL2 SDF SMILES Flexibase

35639044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-4-(4-fluorobenzoyl)-N-[(1R)…

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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	8.87	-16.88	1	7	0	79	481.568	6	↓ MOL2 SDF SMILES Flexibase

35639046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane- (3S)-4-(4-fluorobenzoyl)-N-[(1S)…

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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	8.94	-16.68	1	7	0	79	481.568	6	↓ MOL2 SDF SMILES Flexibase

35639048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-[(1R)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-4-(4-fluorobenzoyl)-N-[(1R)…

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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	8.63	-16.66	1	7	0	79	481.568	6	↓ MOL2 SDF SMILES Flexibase

35639050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-N-[(1S)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane- (3R)-4-(4-fluorobenzoyl)-N-[(1S)…

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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	8.88	-16.55	1	7	0	79	481.568	6	↓ MOL2 SDF SMILES Flexibase

35639445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-(2-methoxyethyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-N-(2-methoxyethyl…

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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)	1.43	6.7	-17.97	1	8	0	88	465.55	7	↓ MOL2 SDF SMILES Flexibase

35639447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-(2-methoxyethyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-N-(2-methoxyethyl…

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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)	1.43	6.41	-16.67	1	8	0	88	465.55	7	↓ MOL2 SDF SMILES Flexibase

35639449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1R)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxam (3S)-4-benzoyl-N-[(1R)-1-methylp…

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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)	2.66	8.8	-17.28	1	7	0	79	463.578	6	↓ MOL2 SDF SMILES Flexibase

35639451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-N-[(1S)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxam (3S)-4-benzoyl-N-[(1S)-1-methylp…

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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)	2.66	8.87	-17.2	1	7	0	79	463.578	6	↓ MOL2 SDF SMILES Flexibase

35639453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1R)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxam (3R)-4-benzoyl-N-[(1R)-1-methylp…

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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)	2.66	8.57	-17.07	1	7	0	79	463.578	6	↓ MOL2 SDF SMILES Flexibase

35639455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-N-[(1S)-1-methylpropyl]-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxam (3R)-4-benzoyl-N-[(1S)-1-methylp…

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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)	2.66	8.81	-16.82	1	7	0	79	463.578	6	↓ MOL2 SDF SMILES Flexibase

35639974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isopropyl-4-(4-methylbenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamid (3S)-N-isopropyl-4-(4-methylbenz…

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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	8.35	-19.64	1	7	0	79	463.578	5	↓ MOL2 SDF SMILES Flexibase

35639976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isopropyl-4-(4-methylbenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamid (3R)-N-isopropyl-4-(4-methylbenz…

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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	8.89	-20.55	1	7	0	79	463.578	5	↓ MOL2 SDF SMILES Flexibase

35640576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-isopropyl-4-(3-methoxybenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3S)-N-isopropyl-4-(3-methoxyben…

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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)	2.15	7.31	-22.71	1	8	0	88	479.577	6	↓ MOL2 SDF SMILES Flexibase

35640578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-isopropyl-4-(3-methoxybenzoyl)-8-(2-phenylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxami (3R)-N-isopropyl-4-(3-methoxyben…

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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)	2.15	7.43	-20.4	1	8	0	88	479.577	6	↓ MOL2 SDF SMILES Flexibase

35640580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-methoxybenzoyl)-8-(2-phenylacetyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-(3-methoxybenzoyl)-8-(2-p…

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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)	2.36	7.67	-23.43	1	8	0	88	479.577	7	↓ MOL2 SDF SMILES Flexibase

35640582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-methoxybenzoyl)-8-(2-phenylacetyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-(3-methoxybenzoyl)-8-(2-p…

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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)	2.36	7.4	-24.01	1	8	0	88	479.577	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20851
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 = 20851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20851&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": "20851"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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