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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

59715027

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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)	4.00	10.86	-46.04	0	3	-1	49	315.295	4	↓ MOL2 SDF SMILES Flexibase

59715029

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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)	4.00	11.07	-45.52	0	3	-1	49	315.295	4	↓ MOL2 SDF SMILES Flexibase

59715102

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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)	5.63	12.71	-7.39	0	3	0	36	358.865	6	↓ MOL2 SDF SMILES Flexibase

59715103

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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)	5.63	12.73	-7.86	0	3	0	36	358.865	6	↓ MOL2 SDF SMILES Flexibase

59715108

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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)	3.87	10.94	-46.11	0	3	-1	49	299.321	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	8.96	-10.37	1	3	0	47	300.329	5	↓ MOL2 SDF SMILES Flexibase

59715111

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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)	3.87	10.91	-46.46	0	3	-1	49	299.321	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	8.93	-10.3	1	3	0	47	300.329	5	↓ MOL2 SDF SMILES Flexibase

59715124

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)	5.09	12.78	-46.12	0	3	-1	49	323.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	10.8	-7.91	1	3	0	47	324.42	5	↓ MOL2 SDF SMILES Flexibase

59715127

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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)	5.09	12.76	-46.61	0	3	-1	49	323.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	10.78	-7.92	1	3	0	47	324.42	5	↓ MOL2 SDF SMILES Flexibase

59715194

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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)	4.70	11.42	-48.73	0	4	-1	59	339.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	9.44	-9.58	1	4	0	56	340.419	6	↓ MOL2 SDF SMILES Flexibase

59715196

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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)	4.70	11.41	-49.81	0	4	-1	59	339.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	9.43	-9.59	1	4	0	56	340.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 195675
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 = 195675 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=195675&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": "195675"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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