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ZINC 12

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ZINC Item

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61440057

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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)	2.39	5.86	-42.11	4	4	1	69	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.54	-7.42	3	4	0	68	298.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.74	-89.79	5	4	2	70	300.431	4	↓ MOL2 SDF SMILES Flexibase

61440058

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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)	2.39	6.31	-34.71	4	4	1	69	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.92	-8.09	3	4	0	68	298.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	5.57	-89.04	5	4	2	70	300.431	4	↓ MOL2 SDF SMILES Flexibase

61440059

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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)	2.39	6.32	-37.83	4	4	1	69	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.97	-8.16	3	4	0	68	298.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.43	-94.74	5	4	2	70	300.431	4	↓ MOL2 SDF SMILES Flexibase

61440060

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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)	2.39	5.91	-40.03	4	4	1	69	299.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.61	-7.86	3	4	0	68	298.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.25	-86.89	5	4	2	70	300.431	4	↓ MOL2 SDF SMILES Flexibase

61440143

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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)	1.99	5.29	-37.51	4	4	1	69	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.33	-8.69	3	4	0	68	284.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5	-97.91	5	4	2	70	286.404	4	↓ MOL2 SDF SMILES Flexibase

61440144

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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)	1.99	5.24	-39.75	4	4	1	69	285.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.92	-8.35	3	4	0	68	284.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.4	-102.01	5	4	2	70	286.404	4	↓ MOL2 SDF SMILES Flexibase

52580580

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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)	-0.26	2.53	-50.54	1	6	-1	99	320.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.26	2.9	-48.51	2	6	0	100	321.383	4	↓ MOL2 SDF SMILES Flexibase

70094402

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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)	2.22	2.81	-10.38	3	5	0	77	286.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	3.19	-29.83	4	5	1	78	287.368	4	↓ MOL2 SDF SMILES Flexibase

42124199

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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)	3.18	6.67	-9.37	1	4	0	51	285.372	5	↓ MOL2 SDF SMILES Flexibase

42142197

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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)	1.82	4.33	-10.13	3	4	0	68	256.334	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 216376
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 = 216376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=216376&filter.purchasability=annotated

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<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": "216376"        

    });
</script>

ZINC 12

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