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ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62537950

Analogs

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Popular Name: ethyl ethyl

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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)	2.34	8.49	-41.35	2	5	1	61	288.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.07	-8.81	1	5	0	56	287.363	8	↓ MOL2 SDF SMILES Flexibase

62537954

Analogs

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Popular Name: ethyl ethyl

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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)	2.34	8.46	-41.74	2	5	1	61	288.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.94	-9.57	1	5	0	56	287.363	8	↓ MOL2 SDF SMILES Flexibase

62537969

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Popular Name: methyl 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)	1.97	6.6	-10.88	1	5	0	56	273.336	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.47	-41.63	2	5	1	61	274.344	7	↓ MOL2 SDF SMILES Flexibase

62537971

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Popular Name: methyl 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)	1.97	6.67	-7.65	1	5	0	56	273.336	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.55	-43.59	2	5	1	61	274.344	7	↓ MOL2 SDF SMILES Flexibase

62537977

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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)	-0.11	7.49	-37.37	2	5	0	75	259.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	6.55	-48.84	1	5	-1	70	258.301	6	↓ MOL2 SDF SMILES Flexibase

62537981

Analogs

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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)	-0.11	7.52	-39.89	2	5	0	75	259.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	6.54	-53.32	1	5	-1	70	258.301	6	↓ MOL2 SDF SMILES Flexibase

62537985

Analogs

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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)	1.40	3.63	-42.41	4	5	1	78	259.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.71	-11.31	3	5	0	73	258.325	6	↓ MOL2 SDF SMILES Flexibase

62537988

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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)	1.40	3.62	-43.91	4	5	1	78	259.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.64	-11.99	3	5	0	73	258.325	6	↓ MOL2 SDF SMILES Flexibase

52574274

Analogs

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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)	2.48	7.45	-40.06	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase

52574275

Analogs

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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)	2.48	7.46	-40.15	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase

52574326

Analogs

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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)	2.59	7.32	-39.89	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase

52574327

Analogs

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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)	2.59	7.74	-40.72	2	3	1	34	230.335	5	↓ MOL2 SDF SMILES Flexibase

48784703

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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	7.64	-43.67	2	6	1	80	261.305	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 125758
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 = 125758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125758&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": "125758"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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