ZINC 12

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ZINC Item

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35639249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyp [(3S)-8-(3-fluorobenzoyl)-3-(mor…

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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)	1.17	6.61	-20.47	0	9	0	89	511.55	4	↓ MOL2 SDF SMILES Flexibase

35639251

Analogs

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Popular Name: [(3R)-8-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyp [(3R)-8-(3-fluorobenzoyl)-3-(mor…

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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)	1.17	6.2	-17.63	0	9	0	89	511.55	4	↓ MOL2 SDF SMILES Flexibase

35639299

Analogs

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Popular Name: [(3S)-4-(4-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m-tolyl)m [(3S)-4-(4-methoxybenzoyl)-3-(mo…

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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)	1.46	7.2	-19.79	0	9	0	89	507.587	4	↓ MOL2 SDF SMILES Flexibase

35639301

Analogs

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Popular Name: [(3R)-4-(4-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m-tolyl)m [(3R)-4-(4-methoxybenzoyl)-3-(mo…

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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)	1.46	6.71	-17.62	0	9	0	89	507.587	4	↓ MOL2 SDF SMILES Flexibase

35639319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylphenyl)-[(3S)-4-(4-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan- (4-ethylphenyl)-[(3S)-4-(4-metho…

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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)	1.95	7.97	-19.39	0	9	0	89	521.614	5	↓ MOL2 SDF SMILES Flexibase

35639321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-ethylphenyl)-[(3R)-4-(4-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan- (4-ethylphenyl)-[(3R)-4-(4-metho…

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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)	1.95	7.5	-17.12	0	9	0	89	521.614	5	↓ MOL2 SDF SMILES Flexibase

35639406

Analogs

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Popular Name: [(3S)-8-(2-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-phenyl-meth [(3S)-8-(2-fluorobenzoyl)-3-(mor…

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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)	1.09	7.36	-20.4	0	8	0	79	481.524	3	↓ MOL2 SDF SMILES Flexibase

35639408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(2-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-phenyl-meth [(3R)-8-(2-fluorobenzoyl)-3-(mor…

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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)	1.09	6.91	-20.38	0	8	0	79	481.524	3	↓ MOL2 SDF SMILES Flexibase

35639517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(3-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-phenyl-meth [(3S)-8-(3-chlorobenzoyl)-3-(mor…

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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)	1.63	7.75	-19.81	0	8	0	79	497.979	3	↓ MOL2 SDF SMILES Flexibase

35639519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(3-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-phenyl-meth [(3R)-8-(3-chlorobenzoyl)-3-(mor…

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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)	1.63	7.33	-16.76	0	8	0	79	497.979	3	↓ MOL2 SDF SMILES Flexibase

35639553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-benzoyl-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m-tolyl)methanone [(3S)-4-benzoyl-3-(morpholine-4-…

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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)	1.40	7.89	-19.88	0	8	0	79	477.561	3	↓ MOL2 SDF SMILES Flexibase

35639555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-4-benzoyl-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m-tolyl)methanone [(3R)-4-benzoyl-3-(morpholine-4-…

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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)	1.40	7.41	-17.5	0	8	0	79	477.561	3	↓ MOL2 SDF SMILES Flexibase

35639640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(2-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(m-tolyl)me [(3S)-8-(2-fluorobenzoyl)-3-(mor…

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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)	1.51	8.03	-20.42	0	8	0	79	495.551	3	↓ MOL2 SDF SMILES Flexibase

35639642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(2-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(m-tolyl)me [(3R)-8-(2-fluorobenzoyl)-3-(mor…

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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)	1.51	7.58	-20.41	0	8	0	79	495.551	3	↓ MOL2 SDF SMILES Flexibase

35639767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(2-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(o-tolyl)me [(3S)-8-(2-chlorobenzoyl)-3-(mor…

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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)	2.00	8.06	-17.33	0	8	0	79	512.006	3	↓ MOL2 SDF SMILES Flexibase

35639769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(2-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(o-tolyl)me [(3R)-8-(2-chlorobenzoyl)-3-(mor…

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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)	2.00	8.13	-19.77	0	8	0	79	512.006	3	↓ MOL2 SDF SMILES Flexibase

35640560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyp [(3S)-8-(3-fluorobenzoyl)-3-(mor…

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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)	1.15	6.59	-23.32	0	9	0	89	511.55	4	↓ MOL2 SDF SMILES Flexibase

35640562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyp [(3R)-8-(3-fluorobenzoyl)-3-(mor…

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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)	1.15	6.2	-19.54	0	9	0	89	511.55	4	↓ MOL2 SDF SMILES Flexibase

35640572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(4-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyp [(3S)-8-(4-chlorobenzoyl)-3-(mor…

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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)	1.68	7.04	-20.8	0	9	0	89	528.005	4	↓ MOL2 SDF SMILES Flexibase

35640574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(4-chlorobenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyp [(3R)-8-(4-chlorobenzoyl)-3-(mor…

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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)	1.68	6.65	-17.87	0	9	0	89	528.005	4	↓ MOL2 SDF SMILES Flexibase

35640620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-(3-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(o-tolyl)m [(3S)-4-(3-methoxybenzoyl)-3-(mo…

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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)	1.41	7.25	-22.18	0	9	0	89	507.587	4	↓ MOL2 SDF SMILES Flexibase

35640622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-4-(3-methoxybenzoyl)-3-(morpholine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(o-tolyl)m [(3R)-4-(3-methoxybenzoyl)-3-(mo…

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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)	1.41	6.8	-19.43	0	9	0	89	507.587	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21027
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 = 21027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21027&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": "21027"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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