ZINC 12

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ZINC Item

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59415979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6S,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6S,7R)-2,2-dimethyl-8-oxo-3…

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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)	2.99	8.56	-12.52	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6R,7R)-2,2-dimethyl-8-oxo-3…

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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)	2.99	8.79	-16.1	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6S,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6S,7S)-2,2-dimethyl-8-oxo-3…

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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)	2.99	8.79	-16.15	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6R,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6R,7S)-2,2-dimethyl-8-oxo-3…

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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)	2.99	8.66	-15.74	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59416041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7S)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	0.6	-9.02	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7S)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	1.07	-10.75	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7R)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	1.1	-10.76	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7R)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	0.85	-10.97	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7S)-7-isocyano-2,2-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)	-5.22	2.11	-8.15	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7S)-7-isocyano-2,2-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)	-5.22	2.3	-9.02	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7R)-7-isocyano-2,2-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)	-5.22	2.3	-9.01	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7R)-7-isocyano-2,2-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)	-5.22	2.11	-8.15	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6S,7S)-2,2-dimethyl-8-oxo-3-…

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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	-0.62	-15.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6R,7S)-2,2-dimethyl-8-oxo-3-…

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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	-0.11	-9.93	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6S,7R)-2,2-dimethyl-8-oxo-3-…

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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	-0.1	-9.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6R,7R)-2,2-dimethyl-8-oxo-3-…

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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	-0.62	-15.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

60020045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S,6S,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5S,6S,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	9.24	-22.76	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6S,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5R,6S,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	8.4	-21.74	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S,6R,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5S,6R,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	8.4	-22.08	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6R,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5R,6R,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	9.23	-23.96	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5S,6S,7S)-7-isopropyl-2,2,5-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)	3.15	4.58	-8.02	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5R,6S,7S)-7-isopropyl-2,2,5-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)	3.15	4.29	-7.46	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5S,6R,7S)-7-isopropyl-2,2,5-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)	3.15	3.97	-7.88	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5R,6R,7S)-7-isopropyl-2,2,5-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)	3.15	4.9	-9.08	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 195012
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 = 195012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=195012&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": "195012"        

    });
</script>

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