ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62935352

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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)	-0.55	7.43	-50.95	1	6	0	75	238.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	5.01	-51.53	0	6	-1	74	237.283	3	↓ MOL2 SDF SMILES Flexibase

62935353

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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)	-0.55	7.4	-50.07	1	6	0	75	238.291	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	4.72	-58.24	0	6	-1	74	237.283	3	↓ MOL2 SDF SMILES Flexibase

62936812

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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)	-0.22	7.96	-54.34	1	6	0	75	252.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	5.62	-52.15	0	6	-1	74	251.31	4	↓ MOL2 SDF SMILES Flexibase

62936813

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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)	-0.22	7.89	-52.77	1	6	0	75	252.318	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	5.39	-50.6	0	6	-1	74	251.31	4	↓ MOL2 SDF SMILES Flexibase

62937693

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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)	0.34	8.71	-46.2	1	6	0	75	266.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	6.21	-51.65	0	6	-1	74	265.337	5	↓ MOL2 SDF SMILES Flexibase

62937694

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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)	0.34	8.66	-52.79	1	6	0	75	266.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	6.15	-51.04	0	6	-1	74	265.337	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9762
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 = 9762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9762&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": "9762"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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