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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36868093

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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)	0.42	2.44	-11.63	0	5	0	47	237.303	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.7	-51.08	1	5	1	49	238.311	4	↓ MOL2 SDF SMILES Flexibase

36868246

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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)	-0.03	-0.12	-9.48	1	5	0	51	239.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	2.14	-43.2	2	5	1	52	240.327	4	↓ MOL2 SDF SMILES Flexibase

36868510

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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)	0.19	2.47	-43.38	2	5	1	47	253.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	1.01	-6.51	1	5	0	42	252.362	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	4.73	-94.84	3	5	2	48	254.378	5	↓ MOL2 SDF SMILES Flexibase

36868619

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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)	0.57	3.39	-42.48	2	5	1	47	267.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.02	-6.22	1	5	0	42	266.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	5.65	-93.81	3	5	2	48	268.405	6	↓ MOL2 SDF SMILES Flexibase

36868711

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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	4.15	-43.32	2	5	1	47	281.424	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.79	-6.13	1	5	0	42	280.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.4	-95.18	3	5	2	48	282.432	7	↓ MOL2 SDF SMILES Flexibase

36868802

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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)	0.87	3.85	-40.9	2	5	1	47	281.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.65	-6.13	1	5	0	42	280.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	6.11	-93.68	3	5	2	48	282.432	6	↓ MOL2 SDF SMILES Flexibase

69759714

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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)	0.48	1	-6.76	2	5	0	56	230.699	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	3.27	-42.18	3	5	1	58	231.707	3	↓ MOL2 SDF SMILES Flexibase

69760307

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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)	0.25	1.18	-7.54	2	5	0	56	210.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	3.45	-40.18	3	5	1	58	211.289	3	↓ MOL2 SDF SMILES Flexibase

69770755

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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)	1.18	4.57	-7.84	2	7	0	83	310.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	6.53	-45.63	3	7	1	84	311.406	6	↓ MOL2 SDF SMILES Flexibase

69770758

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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)	1.18	4.56	-7.95	2	7	0	83	310.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	6.52	-45.81	3	7	1	84	311.406	6	↓ MOL2 SDF SMILES Flexibase

49313947

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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)	-0.95	-0.19	-45.55	3	5	1	58	211.289	4	↓ MOL2 SDF SMILES Flexibase

49313949

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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)	-0.95	-0.15	-44.58	3	5	1	58	211.289	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116667
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 = 116667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116667&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": "116667"        

    });
</script>

ZINC 12

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