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ZINC 12

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ZINC Item

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62772344

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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)	-0.43	4.25	-42.1	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	3.11	-3.45	1	3	0	38	163.224	1	↓ MOL2 SDF SMILES Flexibase

62772345

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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)	-0.43	4.25	-42.08	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	2.97	-4	1	3	0	38	163.224	1	↓ MOL2 SDF SMILES Flexibase

69940595

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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	4.86	-43.16	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	3.57	-3.86	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940596

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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	4.63	-42.31	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	3.34	-3.89	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940597

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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	4.64	-42.3	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	3.47	-3.35	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69940598

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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	4.86	-43.11	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	3.7	-3.4	1	3	0	38	177.251	1	↓ MOL2 SDF SMILES Flexibase

69941057

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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)	0.50	5.52	-43.75	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	4.24	-3.85	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69941058

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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)	0.50	5.25	-43.21	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	3.97	-3.79	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69941060

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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)	0.50	5.25	-43.2	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	4.1	-3.32	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

69941061

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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)	0.50	5.52	-43.72	2	3	1	42	192.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	4.37	-3.35	1	3	0	38	191.278	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 269692
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 = 269692 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=269692&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": "269692"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results