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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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62802499

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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)	2.02	5.4	-10.16	1	3	0	42	195.225	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.88	-36.73	2	3	1	43	196.233	1	↓ MOL2 SDF SMILES Flexibase

62802599

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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)	1.83	5.93	-57.87	1	5	-1	82	238.226	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	6.34	-39.44	2	5	0	83	239.234	2	↓ MOL2 SDF SMILES Flexibase

62802600

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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)	2.09	5.97	-13.05	1	5	0	68	253.261	3	↓ MOL2 SDF SMILES Flexibase

62820850

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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)	1.45	3.36	-48.63	4	4	1	69	225.275	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	2.93	-9.28	3	4	0	68	224.267	2	↓ MOL2 SDF SMILES Flexibase

62820970

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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	5.23	-43.59	3	4	1	58	239.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	3.78	-9.51	2	4	0	54	238.294	3	↓ MOL2 SDF SMILES Flexibase

62821089

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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)	2.20	6.09	-42.85	3	4	1	58	253.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.71	-9.29	2	4	0	54	252.321	4	↓ MOL2 SDF SMILES Flexibase

62821206

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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)	2.70	6.84	-43.67	3	4	1	58	267.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.48	-9.13	2	4	0	54	266.348	5	↓ MOL2 SDF SMILES Flexibase

62821323

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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)	2.49	6.61	-41.08	3	4	1	58	267.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.38	-9.07	2	4	0	54	266.348	4	↓ MOL2 SDF SMILES Flexibase

62821555

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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)	3.01	7.04	-39.76	3	4	1	58	281.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	5.79	-8.97	2	4	0	54	280.375	4	↓ MOL2 SDF SMILES Flexibase

62821667

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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)	2.94	7.54	-43.48	3	4	1	58	281.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	6.31	-8.97	2	4	0	54	280.375	5	↓ MOL2 SDF SMILES Flexibase

62821779

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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)	1.80	5.23	-44.05	3	5	1	67	283.355	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	3.87	-10.96	2	5	0	63	282.347	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 274779
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 = 274779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=274779&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": "274779"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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