ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35896957

Analogs

35896959

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8aR)-8,8-dimethyl-3-oxo-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8aR)-8,8-dimethyl-3-oxo-6,8a…

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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)	-1.62	-0.45	-11.6	3	6	0	79	258.347	2	↓ MOL2 SDF SMILES Flexibase

35896959

Analogs

35896957

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8aS)-8,8-dimethyl-3-oxo-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8aS)-8,8-dimethyl-3-oxo-6,8a…

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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)	-1.62	-0.45	-11.52	3	6	0	79	258.347	2	↓ MOL2 SDF SMILES Flexibase

35896967

Analogs

35896969
35896970
35896972

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,8aR)-8-methyl-3-oxo-8-phenyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8S,8aR)-8-methyl-3-oxo-8-phe…

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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)	-0.40	2.72	-11.26	3	6	0	79	320.418	3	↓ MOL2 SDF SMILES Flexibase

35896969

Analogs

35896970
35896972
35896967

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8R,8aR)-8-methyl-3-oxo-8-phenyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8R,8aR)-8-methyl-3-oxo-8-phe…

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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)	-0.40	3.22	-11.27	3	6	0	79	320.418	3	↓ MOL2 SDF SMILES Flexibase

35896970

Analogs

35896972
35896967

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,8aS)-8-methyl-3-oxo-8-phenyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8S,8aS)-8-methyl-3-oxo-8-phe…

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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)	-0.40	3.21	-11.08	3	6	0	79	320.418	3	↓ MOL2 SDF SMILES Flexibase

35896972

Analogs

35896967

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8R,8aS)-8-methyl-3-oxo-8-phenyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8R,8aS)-8-methyl-3-oxo-8-phe…

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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)	-0.40	2.72	-11.58	3	6	0	79	320.418	3	↓ MOL2 SDF SMILES Flexibase

35896986

Analogs

2250724
2271270
4587274
4587276
4587277

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8R,8aR)-8-methyl-3-oxo-8-pentyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8R,8aR)-8-methyl-3-oxo-8-pen…

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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)	0.46	3.24	-11.14	3	6	0	79	314.455	6	↓ MOL2 SDF SMILES Flexibase

35896988

Analogs

2250724
2271270
4587274
4587276
4587277

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,8aR)-8-methyl-3-oxo-8-pentyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8S,8aR)-8-methyl-3-oxo-8-pen…

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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)	0.46	3.05	-11.35	3	6	0	79	314.455	6	↓ MOL2 SDF SMILES Flexibase

35896990

Analogs

2250724
2271270
4587274
4587276
4587277

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8R,8aS)-8-methyl-3-oxo-8-pentyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8R,8aS)-8-methyl-3-oxo-8-pen…

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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)	0.46	2.94	-11	3	6	0	79	314.455	6	↓ MOL2 SDF SMILES Flexibase

35896991

Analogs

2250724
2271270
4587274
4587276
4587277

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8S,8aS)-8-methyl-3-oxo-8-pentyl-6,8a-dihydro-5H-thiazolo[3,2-a]pyrazin-7-yl]acetohydrazide 2-[(8S,8aS)-8-methyl-3-oxo-8-pen…

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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)	0.46	3.26	-11.21	3	6	0	79	314.455	6	↓ MOL2 SDF SMILES Flexibase

66323144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aR)-8-ethyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aR)-8-ethyl-8-methyl-5,6,7,…

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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)	0.98	2.43	-5.37	1	3	0	32	200.307	1	↓ MOL2 SDF SMILES Flexibase

66323145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aR)-8-ethyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aR)-8-ethyl-8-methyl-5,6,7,…

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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)	0.98	2.47	-5.01	1	3	0	32	200.307	1	↓ MOL2 SDF SMILES Flexibase

66323146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aS)-8-ethyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aS)-8-ethyl-8-methyl-5,6,7,…

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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)	0.98	2.2	-6.37	1	3	0	32	200.307	1	↓ MOL2 SDF SMILES Flexibase

66323147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aS)-8-ethyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aS)-8-ethyl-8-methyl-5,6,7,…

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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)	0.98	2.39	-5.69	1	3	0	32	200.307	1	↓ MOL2 SDF SMILES Flexibase

55158112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aR)-8-methyl-8-pentyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aR)-8-methyl-8-pentyl-5,6,7…

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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)	2.55	4.76	-5.29	1	3	0	32	242.388	4	↓ MOL2 SDF SMILES Flexibase

55158113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aR)-8-methyl-8-pentyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aR)-8-methyl-8-pentyl-5,6,7…

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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)	2.55	4.81	-4.87	1	3	0	32	242.388	4	↓ MOL2 SDF SMILES Flexibase

55158115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aS)-8-methyl-8-pentyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aS)-8-methyl-8-pentyl-5,6,7…

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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)	2.55	4.52	-6.22	1	3	0	32	242.388	4	↓ MOL2 SDF SMILES Flexibase

55158116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aS)-8-methyl-8-pentyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aS)-8-methyl-8-pentyl-5,6,7…

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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)	2.55	4.71	-5.58	1	3	0	32	242.388	4	↓ MOL2 SDF SMILES Flexibase

55502002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aR)-8-butyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aR)-8-butyl-8-methyl-5,6,7,…

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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)	2.05	3.98	-5.29	1	3	0	32	228.361	3	↓ MOL2 SDF SMILES Flexibase

55502004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aR)-8-butyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aR)-8-butyl-8-methyl-5,6,7,…

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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)	2.05	4.02	-4.86	1	3	0	32	228.361	3	↓ MOL2 SDF SMILES Flexibase

55502005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,8aS)-8-butyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8R,8aS)-8-butyl-8-methyl-5,6,7,…

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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)	2.05	3.74	-6.19	1	3	0	32	228.361	3	↓ MOL2 SDF SMILES Flexibase

55502007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,8aS)-8-butyl-8-methyl-5,6,7,8a-tetrahydrothiazolo[3,2-a]pyrazin-3-one (8S,8aS)-8-butyl-8-methyl-5,6,7,…

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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)	2.05	3.93	-5.54	1	3	0	32	228.361	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43740
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 = 43740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=43740&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": "43740"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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