ZINC 12

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ZINC Item

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60118188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aR)-6-benzyl-7-isopropoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aR)-6-benzyl-7-isopropox…

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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)	4.14	10.48	-11.46	0	4	0	33	368.502	5	↓ MOL2 SDF SMILES Flexibase

60118189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aR)-6-benzyl-7-isopropoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aR)-6-benzyl-7-isopropox…

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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)	4.14	10.52	-11.77	0	4	0	33	368.502	5	↓ MOL2 SDF SMILES Flexibase

60118191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aS)-6-benzyl-7-isopropoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aS)-6-benzyl-7-isopropox…

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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)	4.14	10.69	-11.31	0	4	0	33	368.502	5	↓ MOL2 SDF SMILES Flexibase

60118192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aS)-6-benzyl-7-isopropoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aS)-6-benzyl-7-isopropox…

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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)	4.14	11.36	-12.17	0	4	0	33	368.502	5	↓ MOL2 SDF SMILES Flexibase

60118195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aR)-6-allyl-7-ethoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aR)-6-allyl-7-ethoxy-3-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)	3.02	7.29	-11.12	0	4	0	33	304.415	5	↓ MOL2 SDF SMILES Flexibase

60118196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aR)-6-allyl-7-ethoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aR)-6-allyl-7-ethoxy-3-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)	3.02	7.79	-9.45	0	4	0	33	304.415	5	↓ MOL2 SDF SMILES Flexibase

60118198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aS)-6-allyl-7-ethoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aS)-6-allyl-7-ethoxy-3-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)	3.02	7.5	-10.99	0	4	0	33	304.415	5	↓ MOL2 SDF SMILES Flexibase

60118202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aS)-6-allyl-7-ethoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aS)-6-allyl-7-ethoxy-3-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)	3.02	8.17	-11.56	0	4	0	33	304.415	5	↓ MOL2 SDF SMILES Flexibase

60118205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aR)-6-benzyl-3-cyclohexyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aR)-6-benzyl-3-cyclohexy…

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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)	4.47	10.2	-9.9	0	4	0	33	360.523	5	↓ MOL2 SDF SMILES Flexibase

60118207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aR)-6-benzyl-3-cyclohexyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aR)-6-benzyl-3-cyclohexy…

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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)	4.47	10.53	-8.04	0	4	0	33	360.523	5	↓ MOL2 SDF SMILES Flexibase

60118210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aS)-6-benzyl-3-cyclohexyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aS)-6-benzyl-3-cyclohexy…

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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)	4.47	10.3	-9.84	0	4	0	33	360.523	5	↓ MOL2 SDF SMILES Flexibase

60118212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aS)-6-benzyl-3-cyclohexyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aS)-6-benzyl-3-cyclohexy…

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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)	4.47	10.9	-10.32	0	4	0	33	360.523	5	↓ MOL2 SDF SMILES Flexibase

60118218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aR)-6-benzyl-3-cyclopentyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aR)-6-benzyl-3-cyclopent…

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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)	3.96	9.69	-8.65	0	4	0	33	346.496	5	↓ MOL2 SDF SMILES Flexibase

60118222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aR)-6-benzyl-3-cyclopentyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aR)-6-benzyl-3-cyclopent…

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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)	3.96	10.05	-7.06	0	4	0	33	346.496	5	↓ MOL2 SDF SMILES Flexibase

60118225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,7aS)-6-benzyl-3-cyclopentyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7R,7aS)-6-benzyl-3-cyclopent…

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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)	3.96	9.64	-9.95	0	4	0	33	346.496	5	↓ MOL2 SDF SMILES Flexibase

60118227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,7aS)-6-benzyl-3-cyclopentyl-7-ethoxy-1,3,7,7a-tetrahydroimidazo[1,5-c]thiazol-5-one (3R,7S,7aS)-6-benzyl-3-cyclopent…

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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)	3.96	10.22	-10.44	0	4	0	33	346.496	5	↓ MOL2 SDF SMILES Flexibase

60118229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,7aR)-6-benzyl-7-ethoxy-3,3-dimethyl-7,7a-dihydro-1H-imidazo[1,5-c]thiazol-5-one (7R,7aR)-6-benzyl-7-ethoxy-3,3-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)	3.00	7.91	-10.1	0	4	0	33	306.431	4	↓ MOL2 SDF SMILES Flexibase

60118231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,7aR)-6-benzyl-7-ethoxy-3,3-dimethyl-7,7a-dihydro-1H-imidazo[1,5-c]thiazol-5-one (7S,7aR)-6-benzyl-7-ethoxy-3,3-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)	3.00	8.27	-8.55	0	4	0	33	306.431	4	↓ MOL2 SDF SMILES Flexibase

60118233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R,7aS)-6-benzyl-7-ethoxy-3,3-dimethyl-7,7a-dihydro-1H-imidazo[1,5-c]thiazol-5-one (7R,7aS)-6-benzyl-7-ethoxy-3,3-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)	3.00	7.54	-10	0	4	0	33	306.431	4	↓ MOL2 SDF SMILES Flexibase

60118236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,7aS)-6-benzyl-7-ethoxy-3,3-dimethyl-7,7a-dihydro-1H-imidazo[1,5-c]thiazol-5-one (7S,7aS)-6-benzyl-7-ethoxy-3,3-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)	3.00	8.12	-10.5	0	4	0	33	306.431	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197729
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 = 197729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197729&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": "197729"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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