ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69489974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[[3-(3-furyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecane 9-[[3-(3-furyl)-1,2,4-oxadiazol-…

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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)	2.23	5.49	-45.73	1	7	1	75	334.396	3	↓ MOL2 SDF SMILES Flexibase

65516477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-allyloxyphenyl)-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)methanone (2-allyloxyphenyl)-(3,3-dimethyl…

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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)	3.54	8.28	-12.3	0	5	0	48	345.439	4	↓ MOL2 SDF SMILES Flexibase

65516716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9,9-dimethyl-7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)-(3-methylisoxazol-5-yl)methanone (9,9-dimethyl-7,11-dioxa-3-azasp…

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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)	1.76	5.01	-7.19	0	6	0	65	294.351	1	↓ MOL2 SDF SMILES Flexibase

65565073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-N-(2-pyridyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide 3,3-dimethyl-N-(2-pyridyl)-1,5-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)	2.23	6.08	-9.02	1	6	0	64	305.378	1	↓ MOL2 SDF SMILES Flexibase

65576325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetylphenyl)-9,9-dimethyl-7,11-dioxa-3-azaspiro[5.5]undecane-3-carboxamide N-(3-acetylphenyl)-9,9-dimethyl-…

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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)	3.00	7.52	-11.23	1	6	0	68	346.427	2	↓ MOL2 SDF SMILES Flexibase

39264797

Analogs

26942218
26942237

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)purin-9-yl]-2,2-dimethyl- (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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)	1.35	8.94	-13.29	1	12	0	122	500.556	4	↓ MOL2 SDF SMILES Flexibase

39264815

Analogs

48998048
48998049
48998074
48998280
48998281

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-N-cyclopropyl-5-[6-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)purin-9-yl]-3,4-dihydroxy-t (2S,3S,4R,5R)-N-cyclopropyl-5-[6…

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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)	0.42	4.32	-17.53	3	12	0	144	460.491	4	↓ MOL2 SDF SMILES Flexibase

39264835

Analogs

22055699
22058796
22058800

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-6-[6-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6 (3aS,4S,6R,6aR)-6-[6-(7,11-dioxa…

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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)	1.36	8.21	-13.26	1	12	0	122	488.545	4	↓ MOL2 SDF SMILES Flexibase

39264866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]-2-(2-pyridyl)acetonitrile (2R)-2-[2-(7,11-dioxa-3-azaspiro…

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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)	1.94	9.05	-9.64	0	7	0	84	351.41	3	↓ MOL2 SDF SMILES Flexibase

39264867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]-2-(2-pyridyl)acetonitrile (2S)-2-[2-(7,11-dioxa-3-azaspiro…

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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)	1.94	9.04	-9.58	0	7	0	84	351.41	3	↓ MOL2 SDF SMILES Flexibase

39266841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-(2-furylmethyl)pyrrolidin-2-one (4R)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	0.72	5.76	-14.22	0	7	0	72	348.399	3	↓ MOL2 SDF SMILES Flexibase

39266842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-(2-furylmethyl)pyrrolidin-2-one (4S)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	0.72	5.78	-15.94	0	7	0	72	348.399	3	↓ MOL2 SDF SMILES Flexibase

39266901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-(2-thienylmethyl)pyrrolidin-2-one (4R)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	1.36	6.76	-12.77	0	6	0	59	364.467	3	↓ MOL2 SDF SMILES Flexibase

39266902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-(2-thienylmethyl)pyrrolidin-2-one (4S)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	1.36	6.77	-14.24	0	6	0	59	364.467	3	↓ MOL2 SDF SMILES Flexibase

39266961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(3-chloro-4-fluoro-phenyl)methyl]-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)pyrrolidi (4R)-1-[(3-chloro-4-fluoro-pheny…

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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)	2.23	8.2	-14.15	0	6	0	59	410.873	3	↓ MOL2 SDF SMILES Flexibase

39266962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(3-chloro-4-fluoro-phenyl)methyl]-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)pyrrolidi (4S)-1-[(3-chloro-4-fluoro-pheny…

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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)	2.23	8.21	-15.25	0	6	0	59	410.873	3	↓ MOL2 SDF SMILES Flexibase

39267023

Analogs

23189268
23189266
23189264
23189262
14964893

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(4-chlorophenyl)methyl]-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)pyrrolidin-2-one (4R)-1-[(4-chlorophenyl)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)	2.14	8.17	-11.89	0	6	0	59	392.883	3	↓ MOL2 SDF SMILES Flexibase

39267024

Analogs

23189268
23189266
23189264
23189262
14964893

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(4-chlorophenyl)methyl]-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)pyrrolidin-2-one (4S)-1-[(4-chlorophenyl)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)	2.14	8.17	-13.02	0	6	0	59	392.883	3	↓ MOL2 SDF SMILES Flexibase

39267079

Analogs

20426852
20426848
12408599

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-phenyl-pyrrolidin-2-one (4R)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	1.30	7	-13.78	0	6	0	59	344.411	2	↓ MOL2 SDF SMILES Flexibase

39267080

Analogs

20426852
20426848
12408599

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)-1-phenyl-pyrrolidin-2-one (4S)-4-(7,11-dioxa-3-azaspiro[5.…

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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)	1.30	7	-17.49	0	6	0	59	344.411	2	↓ MOL2 SDF SMILES Flexibase

39267128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-(7,11-dioxa-3-azaspiro[5.5]undecane-3-carbonyl)cyclohexyl]benzamide N-[(1S,2R)-2-(7,11-dioxa-3-azasp…

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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)	2.80	8.35	-12.55	1	6	0	68	386.492	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10963
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 = 10963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10963&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": "10963"        

    });
</script>

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Structural Results Found: (before additional filtering)

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