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ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41666254

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.56	7.4	-16.14	0	7	0	78	387.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.26	-47.5	1	7	1	79	388.44	6	↓ MOL2 SDF SMILES Flexibase

41666260

Analogs

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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)	2.56	7.32	-15.9	0	7	0	78	387.432	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.24	-46.5	1	7	1	79	388.44	6	↓ MOL2 SDF SMILES Flexibase

41666497

Analogs

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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)	2.93	8.3	-16.02	0	7	0	78	401.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.17	-47.16	1	7	1	79	402.467	7	↓ MOL2 SDF SMILES Flexibase

41666503

Analogs

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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)	2.93	8.21	-15.75	0	7	0	78	401.459	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	11.15	-46.17	1	7	1	79	402.467	7	↓ MOL2 SDF SMILES Flexibase

41666737

Analogs

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Popular Name: isopropyl isopropyl

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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)	3.30	9.02	-15.82	0	7	0	78	415.486	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	11.89	-47.02	1	7	1	79	416.494	7	↓ MOL2 SDF SMILES Flexibase

41666743

Analogs

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Popular Name: isopropyl isopropyl

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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)	3.30	8.96	-15.63	0	7	0	78	415.486	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	11.87	-46.03	1	7	1	79	416.494	7	↓ MOL2 SDF SMILES Flexibase

41666974

Analogs

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Popular Name: propyl propyl

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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)	3.44	9.1	-15.78	0	7	0	78	415.486	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.97	-46.99	1	7	1	79	416.494	8	↓ MOL2 SDF SMILES Flexibase

41666980

Analogs

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Popular Name: propyl propyl

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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)	3.44	9.02	-15.53	0	7	0	78	415.486	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.96	-46.09	1	7	1	79	416.494	8	↓ MOL2 SDF SMILES Flexibase

41667213

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	2.35	7.55	-17.12	0	8	0	87	431.485	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.42	-48.61	1	8	1	89	432.493	9	↓ MOL2 SDF SMILES Flexibase

41667219

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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)	2.35	7.47	-16.89	0	8	0	87	431.485	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.39	-47.55	1	8	1	89	432.493	9	↓ MOL2 SDF SMILES Flexibase

41667446

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)	1.83	4.8	-11.35	0	6	0	69	329.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	7.67	-44.81	1	6	1	70	330.36	3	↓ MOL2 SDF SMILES Flexibase

41667452

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)	1.83	4.74	-11.22	0	6	0	69	329.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	7.65	-44.09	1	6	1	70	330.36	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 565175
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 = 565175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=565175&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": "565175"        

    });
</script>

ZINC 12

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SQL Query Was

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