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ZINC 12

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ZINC Item

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69135602

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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)	1.43	3.43	-41.51	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.62	-136.38	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

69135603

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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)	1.43	4.91	-43.6	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	5.26	-132.01	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

69135604

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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)	1.43	4.45	-43.57	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	5.25	-130.3	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

69135605

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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)	1.43	4.91	-42.94	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	5.31	-131.17	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

69137409

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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	2.63	-42.81	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.63	-9.95	1	4	0	49	260.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.37	-49.14	2	4	1	54	261.411	4	↓ MOL2 SDF SMILES Flexibase

69137411

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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	2.9	-45.06	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.38	-9.63	1	4	0	49	260.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.95	-48.16	2	4	1	54	261.411	4	↓ MOL2 SDF SMILES Flexibase

69137413

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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	2.78	-48.67	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	0.9	-9.8	1	4	0	49	260.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.91	-48.19	2	4	1	54	261.411	4	↓ MOL2 SDF SMILES Flexibase

69137415

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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	3.87	-43.31	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	1.34	-11.38	1	4	0	49	260.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	1.76	-49.03	2	4	1	54	261.411	4	↓ MOL2 SDF SMILES Flexibase

69138807

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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)	-0.56	1.15	-115.44	4	5	2	69	291.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	0.68	-42.24	3	5	1	68	290.453	5	↓ MOL2 SDF SMILES Flexibase

69138809

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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)	-0.56	1.04	-115.28	4	5	2	69	291.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.56	0.31	-40	3	5	1	68	290.453	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 286472
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 = 286472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=286472&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": "286472"        

    });
</script>

ZINC 12

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