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ZINC 12

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ZINC Item

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69137579

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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)	1.24	3.82	-53.91	2	4	1	64	272.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.82	-12.47	1	4	0	59	271.382	3	↓ MOL2 SDF SMILES Flexibase

69137581

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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)	1.24	3.89	-53.88	2	4	1	64	272.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.79	-13.27	1	4	0	59	271.382	3	↓ MOL2 SDF SMILES Flexibase

69137582

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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)	1.24	3.83	-53.62	2	4	1	64	272.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.84	-14.98	1	4	0	59	271.382	3	↓ MOL2 SDF SMILES Flexibase

69137584

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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)	1.24	3.82	-54.15	2	4	1	64	272.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	2.78	-12.88	1	4	0	59	271.382	3	↓ MOL2 SDF SMILES Flexibase

69138323

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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)	-0.65	-0.34	-52.65	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	-0.81	-11.06	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

69138325

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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)	-0.65	-0.34	-48.3	3	5	1	78	273.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.65	-0.83	-12	2	5	0	77	272.37	4	↓ MOL2 SDF SMILES Flexibase

69138326

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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	-0	-53.59	3	5	1	78	287.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	-0.36	-11.6	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

69138328

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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	0.4	-54.61	3	5	1	78	287.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	-0.15	-12.08	2	5	0	77	286.397	4	↓ MOL2 SDF SMILES Flexibase

69142391

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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)	0.30	2.37	-53.69	2	6	1	90	288.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	1.16	-16.03	1	6	0	86	287.337	5	↓ MOL2 SDF SMILES Flexibase

69142394

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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)	0.30	2.37	-50.64	2	6	1	90	288.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	1.18	-13.73	1	6	0	86	287.337	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 287365
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 = 287365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287365&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": "287365"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results