ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54418963

Analogs

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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)	1.14	3.76	-47.67	3	4	1	51	252.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.37	-6.4	2	4	0	50	251.374	6	↓ MOL2 SDF SMILES Flexibase

36965652

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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)	2.08	8.63	-50.67	0	4	-1	60	268.358	6	↓ MOL2 SDF SMILES Flexibase

69564491

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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)	1.56	6.57	-10.15	2	5	0	73	312.435	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.9	-43.73	3	5	1	74	313.443	8	↓ MOL2 SDF SMILES Flexibase

69564492

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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)	1.56	6.58	-9.93	2	5	0	73	312.435	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.91	-43.43	3	5	1	74	313.443	8	↓ MOL2 SDF SMILES Flexibase

55059632

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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)	1.07	4.94	-45.12	3	5	1	68	266.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.72	-15.93	2	5	0	67	265.357	6	↓ MOL2 SDF SMILES Flexibase

70304288

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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)	2.12	7.9	-115.59	3	4	2	41	267.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	6.46	-36.67	2	4	1	37	266.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.64	-43.03	2	4	1	40	266.409	7	↓ MOL2 SDF SMILES Flexibase

41685554

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Popular Name: ethyl ethyl

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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)	1.94	8.48	-45.73	2	5	1	63	295.403	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	7.11	-8.26	1	5	0	59	294.395	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35221
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 = 35221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35221&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": "35221"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results