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ZINC 12

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ZINC Item

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62938730

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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)	-1.02	4.05	-61.98	3	7	1	87	248.314	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.02	4.52	-111.41	4	7	2	89	249.322	6	↓ MOL2 SDF SMILES Flexibase

62938796

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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)	-0.91	5.03	-21.3	2	7	0	86	277.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.91	5.5	-48.21	3	7	1	87	278.365	6	↓ MOL2 SDF SMILES Flexibase

62938834

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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)	-0.81	2.88	-17.68	3	9	0	118	276.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.81	3.35	-47.06	4	9	1	120	277.312	6	↓ MOL2 SDF SMILES Flexibase

62938848

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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)	-0.74	3.61	-53.44	4	8	1	111	261.313	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	4.07	-106.82	5	8	2	113	262.321	6	↓ MOL2 SDF SMILES Flexibase

62938959

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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	4.62	-10.45	1	6	0	69	204.237	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	5.11	-45.42	2	6	1	70	205.245	3	↓ MOL2 SDF SMILES Flexibase

62938960

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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	4.62	-10.49	1	6	0	69	204.237	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	5.11	-45.39	2	6	1	70	205.245	3	↓ MOL2 SDF SMILES Flexibase

62938996

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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)	0.00	2.39	-11.39	1	7	0	78	220.236	4	↓ MOL2 SDF SMILES Flexibase

62939115

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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)	0.74	4.26	-10.85	1	7	0	78	248.29	5	↓ MOL2 SDF SMILES Flexibase

62939321

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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)	-0.29	4.47	-10.78	1	6	0	69	204.237	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	4.91	-42.61	2	6	1	70	205.245	3	↓ MOL2 SDF SMILES Flexibase

62939323

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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)	0.06	2.34	-11.35	1	7	0	78	220.236	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 312180
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 = 312180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=312180&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": "312180"        

    });
</script>

ZINC 12

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