ZINC 12

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)	0.52	5.16	-82.43	4	8	1	114	345.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	4.7	-89.02	3	8	0	112	344.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	3.26	-54.01	2	8	-1	108	343.411	5	↓ MOL2 SDF SMILES Flexibase

67491089

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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)	0.52	5.02	-85	4	8	1	114	345.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	4.55	-89.45	3	8	0	112	344.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	3.37	-53.42	2	8	-1	108	343.411	5	↓ MOL2 SDF SMILES Flexibase

67739666

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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	5.96	-60.11	3	7	1	89	343.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	4.62	-11.67	2	7	0	85	342.447	5	↓ MOL2 SDF SMILES Flexibase

67739668

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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	5.58	-60.77	3	7	1	89	343.455	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	4.25	-12.66	2	7	0	85	342.447	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80010
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 = 80010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=80010&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": "80010"        

    });
</script>

ZINC 12

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