ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

60020874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4R,6aS)-3-(2,2-dihydroxypropyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopen (3R,3aR,4R,6aS)-3-(2,2-dihydroxy…

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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)	-2.29	-4.15	-15.48	4	6	0	107	246.259	3	↓ MOL2 SDF SMILES Flexibase

60020875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4R,6aS)-3-(2,2-dihydroxypropyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopen (3S,3aR,4R,6aS)-3-(2,2-dihydroxy…

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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)	-2.29	-4.23	-16.42	4	6	0	107	246.259	3	↓ MOL2 SDF SMILES Flexibase

60020876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,6aS)-3-(2,2-dihydroxypropyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopen (3R,3aS,4R,6aS)-3-(2,2-dihydroxy…

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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)	-2.29	-4.55	-15.31	4	6	0	107	246.259	3	↓ MOL2 SDF SMILES Flexibase

60020878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4R,6aS)-3-(2,2-dihydroxypropyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopen (3S,3aS,4R,6aS)-3-(2,2-dihydroxy…

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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)	-2.29	-4.75	-17.92	4	6	0	107	246.259	3	↓ MOL2 SDF SMILES Flexibase

60020879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (3S,3aR,6aR)-3-hydroxy-6a-(hydro…

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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)	-1.58	-1.18	-11.49	2	4	0	67	172.18	1	↓ MOL2 SDF SMILES Flexibase

60020880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,6aR)-3-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (3S,3aS,6aR)-3-hydroxy-6a-(hydro…

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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)	-1.58	-1.71	-9.58	2	4	0	67	172.18	1	↓ MOL2 SDF SMILES Flexibase

60020882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (3R,3aR,6aR)-3-hydroxy-6a-(hydro…

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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)	-1.58	-1.48	-10.73	2	4	0	67	172.18	1	↓ MOL2 SDF SMILES Flexibase

60020883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aR,6aR)-3-acetoxy-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl]methyl [(3S,3aR,6aR)-3-acetoxy-2-oxo-3a…

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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)	-0.18	7.23	-15.87	0	6	0	79	256.254	5	↓ MOL2 SDF SMILES Flexibase

60020891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aR,6aS)-3-acetoxy-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl]methyl [(3S,3aR,6aS)-3-acetoxy-2-oxo-3a…

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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)	-0.18	6.79	-14.79	0	6	0	79	256.254	5	↓ MOL2 SDF SMILES Flexibase

60020893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aS,6aR)-3-acetoxy-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl]methyl [(3S,3aS,6aR)-3-acetoxy-2-oxo-3a…

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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)	-0.18	6.56	-16.27	0	6	0	79	256.254	5	↓ MOL2 SDF SMILES Flexibase

60020896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aS,6aS)-3-acetoxy-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl]methyl [(3S,3aS,6aS)-3-acetoxy-2-oxo-3a…

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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)	-0.18	6.96	-14.81	0	6	0	79	256.254	5	↓ MOL2 SDF SMILES Flexibase

60020897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4R,6aR)-3-(dihydroxymethyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b (3R,3aR,4R,6aR)-3-(dihydroxymeth…

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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)	-3.01	-5.98	-13.21	4	6	0	107	218.205	2	↓ MOL2 SDF SMILES Flexibase

60020898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,4R,6aS)-3-(dihydroxymethyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b (3R,3aR,4R,6aS)-3-(dihydroxymeth…

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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)	-3.01	-5.7	-15.43	4	6	0	107	218.205	2	↓ MOL2 SDF SMILES Flexibase

60020900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,6aR)-3-(dihydroxymethyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b (3R,3aS,4R,6aR)-3-(dihydroxymeth…

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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)	-3.01	-6.13	-12.29	4	6	0	107	218.205	2	↓ MOL2 SDF SMILES Flexibase

60020901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4R,6aS)-3-(dihydroxymethyl)-4-hydroxy-6a-(hydroxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[b (3R,3aS,4R,6aS)-3-(dihydroxymeth…

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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)	-3.01	-6.56	-11.81	4	6	0	107	218.205	2	↓ MOL2 SDF SMILES Flexibase

60020902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,6aS)-6a-(hydroxymethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-3-yl] [(3R,3aS,6aS)-6a-(hydroxymethyl)…

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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)	-0.88	2.85	-15.33	1	5	0	73	214.217	3	↓ MOL2 SDF SMILES Flexibase

60020903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aS,6aS)-6a-(hydroxymethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-3-yl] [(3S,3aS,6aS)-6a-(hydroxymethyl)…

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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)	-0.88	2.73	-15.31	1	5	0	73	214.217	3	↓ MOL2 SDF SMILES Flexibase

60020904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aR,6aS)-6a-(hydroxymethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-3-yl] [(3R,3aR,6aS)-6a-(hydroxymethyl)…

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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)	-0.88	2.28	-13.69	1	5	0	73	214.217	3	↓ MOL2 SDF SMILES Flexibase

60020906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,3aR,6aS)-6a-(hydroxymethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-3-yl] [(3S,3aR,6aS)-6a-(hydroxymethyl)…

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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)	-0.88	2.28	-13.95	1	5	0	73	214.217	3	↓ MOL2 SDF SMILES Flexibase

40448629

Analogs

33833558
34687897

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S,6S,6aR)-6-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (3aR,4S,6S,6aR)-6-hydroxy-4-(hyd…

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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	-0.63	-14.39	2	4	0	67	172.18	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197237
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 = 197237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197237&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": "197237"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results