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ZINC 12

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ZINC Item

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27776309

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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)	0.90	6.07	-32.7	2	5	1	54	274.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.87	-11.09	1	5	0	53	273.336	6	↓ MOL2 SDF SMILES Flexibase

52863977

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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)	1.17	4.78	-11.28	1	7	0	79	353.806	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	6.78	-35.08	2	7	1	80	354.814	8	↓ MOL2 SDF SMILES Flexibase

52864206

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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)	0.80	3.85	-11.42	1	7	0	79	339.779	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	5.85	-35.39	2	7	1	80	340.787	7	↓ MOL2 SDF SMILES Flexibase

52864570

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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)	0.75	3.62	-12.74	1	7	0	79	339.779	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	6.15	-34.28	2	7	1	80	340.787	7	↓ MOL2 SDF SMILES Flexibase

58343046

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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)	0.86	3.59	-11.99	1	5	0	53	297.305	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	5.62	-28.34	2	5	1	54	298.313	5	↓ MOL2 SDF SMILES Flexibase

56117931

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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)	1.52	3.63	-11.45	1	5	0	53	316.188	4	↓ MOL2 SDF SMILES Flexibase

56117934

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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)	1.00	2.97	-11.25	1	5	0	53	299.733	4	↓ MOL2 SDF SMILES Flexibase

42133438

Analogs

13038284

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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)	1.03	6.28	-31.54	2	5	1	54	276.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.08	-9.63	1	5	0	53	275.352	5	↓ MOL2 SDF SMILES Flexibase

42146110

Analogs

43275362

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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)	1.06	6.31	-31.4	2	5	1	54	276.36	5	↓ MOL2 SDF SMILES Flexibase

42157198

Analogs

7929669

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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)	1.26	6.16	-30	2	5	1	54	296.778	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.55	-10.17	1	5	0	53	295.77	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11640
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 = 11640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11640&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": "11640"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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