ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50064934

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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)	1.06	8.08	-37.19	1	5	1	51	269.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	6.19	-14.84	0	5	0	50	268.357	7	↓ MOL2 SDF SMILES Flexibase

50064935

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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)	1.06	8.09	-38.28	1	5	1	51	269.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	6.23	-14.72	0	5	0	50	268.357	7	↓ MOL2 SDF SMILES Flexibase

60471233

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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)	0.00	0.83	-38.13	4	5	1	77	212.273	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	-1.3	-15.63	3	5	0	75	211.265	4	↓ MOL2 SDF SMILES Flexibase

62935181

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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)	0.05	6.7	-46.37	1	5	0	65	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	4.24	-47.87	0	5	-1	64	239.295	4	↓ MOL2 SDF SMILES Flexibase

62935182

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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)	0.05	6.68	-49.73	1	5	0	65	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	4.28	-54.02	0	5	-1	64	239.295	4	↓ MOL2 SDF SMILES Flexibase

62935504

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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)	0.14	5.56	-47.11	2	5	0	74	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.19	-53.11	1	5	-1	72	239.295	4	↓ MOL2 SDF SMILES Flexibase

62935505

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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)	0.14	5.55	-43.44	2	5	0	74	240.303	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	3.13	-47.67	1	5	-1	72	239.295	4	↓ MOL2 SDF SMILES Flexibase

62935760

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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)	0.43	7.54	-49.61	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	5.13	-53.82	0	5	-1	64	253.322	5	↓ MOL2 SDF SMILES Flexibase

62935761

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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)	0.43	7.54	-44.62	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	5.1	-47.16	0	5	-1	64	253.322	5	↓ MOL2 SDF SMILES Flexibase

62936214

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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)	0.31	5.06	-47.21	2	5	0	74	226.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.58	-47.32	1	5	-1	72	225.268	4	↓ MOL2 SDF SMILES Flexibase

62936215

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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)	0.31	5.02	-50.16	2	5	0	74	226.276	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	2.62	-53.21	1	5	-1	72	225.268	4	↓ MOL2 SDF SMILES Flexibase

62936738

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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)	0.39	7.21	-48.83	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	4.74	-56.39	0	5	-1	64	253.322	5	↓ MOL2 SDF SMILES Flexibase

62936739

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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)	0.39	7.16	-44.73	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	4.69	-46.6	0	5	-1	64	253.322	5	↓ MOL2 SDF SMILES Flexibase

62936909

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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)	0.47	6.1	-53.65	2	5	0	74	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.68	-61.91	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62936910

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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)	0.47	6.05	-48.68	2	5	0	74	254.33	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.64	-51.14	1	5	-1	72	253.322	5	↓ MOL2 SDF SMILES Flexibase

62936993

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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)	0.76	8.01	-47.44	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	5.52	-55.74	0	5	-1	64	267.349	6	↓ MOL2 SDF SMILES Flexibase

62936994

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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)	0.76	7.96	-43.94	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	5.47	-46.49	0	5	-1	64	267.349	6	↓ MOL2 SDF SMILES Flexibase

62937229

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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)	0.64	5.56	-48.97	2	5	0	74	240.303	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	3.09	-55.4	1	5	-1	72	239.295	5	↓ MOL2 SDF SMILES Flexibase

62937230

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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)	0.64	5.51	-45.43	2	5	0	74	240.303	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	3.04	-46.03	1	5	-1	72	239.295	5	↓ MOL2 SDF SMILES Flexibase

62937641

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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)	0.94	7.97	-48.79	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.51	-56.78	0	5	-1	64	267.349	6	↓ MOL2 SDF SMILES Flexibase

62937642

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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)	0.94	7.92	-44.65	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	5.45	-47.11	0	5	-1	64	267.349	6	↓ MOL2 SDF SMILES Flexibase

62937779

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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)	1.03	6.87	-53.71	2	5	0	74	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.45	-62.45	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62937780

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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)	1.03	6.81	-48.75	2	5	0	74	268.357	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	4.4	-51.69	1	5	-1	72	267.349	6	↓ MOL2 SDF SMILES Flexibase

62937843

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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)	1.32	8.77	-47.39	1	5	0	65	282.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.4	-55.85	0	5	-1	64	281.376	7	↓ MOL2 SDF SMILES Flexibase

62937844

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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)	1.32	8.72	-43.87	1	5	0	65	282.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.34	-46.59	0	5	-1	64	281.376	7	↓ MOL2 SDF SMILES Flexibase

62938015

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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)	1.20	6.33	-48.98	2	5	0	74	254.33	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.84	-55.84	1	5	-1	72	253.322	6	↓ MOL2 SDF SMILES Flexibase

62938016

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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)	1.20	6.28	-45.41	2	5	0	74	254.33	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.79	-46.45	1	5	-1	72	253.322	6	↓ MOL2 SDF SMILES Flexibase

49306328

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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)	-1.76	6.26	-36.17	1	5	0	65	226.276	4	↓ MOL2 SDF SMILES Flexibase

49306331

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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)	-1.76	6.28	-36.49	1	5	0	65	226.276	4	↓ MOL2 SDF SMILES Flexibase

49306439

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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)	-0.04	6.5	-41.28	1	5	0	65	240.303	5	↓ MOL2 SDF SMILES Flexibase

49306442

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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)	-0.04	6.91	-34.36	1	5	0	65	240.303	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9702
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 = 9702 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9702&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": "9702"        

    });
</script>

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