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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35623608

Zinc Item 35623608

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.95	12.95	-16.26	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.55	-20.63	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623610

Zinc Item 35623610

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.95	13.11	-21.23	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.58	-16.57	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623612

Zinc Item 35623612

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.95	13.1	-21.61	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	11.68	-15.23	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623614

Zinc Item 35623614

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.95	12.99	-19.53	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	11.69	-20.74	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623691

Zinc Item 35623691

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.44	12.91	-14.98	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	12.16	-15.71	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase

35623693

Zinc Item 35623693

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.44	13.07	-15.94	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	12.36	-19.35	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase

35623695

Zinc Item 35623695

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.44	13.06	-16.25	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	11.64	-12.13	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase

35623697

Zinc Item 35623697

Analogs

Draw Identity 99% 90% 80% 70%

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)	5.44	12.95	-14.56	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	11.64	-16.68	0	6	0	74	461.558	7	↓ MOL2 SDF SMILES Flexibase

35623858

Zinc Item 35623858

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.97	12.94	-18.47	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	12.2	-18.27	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623860

Zinc Item 35623860

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.97	13.12	-17.34	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	12.58	-15.09	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623862

Zinc Item 35623862

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.97	13.11	-17.59	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.89	-15.93	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

35623864

Zinc Item 35623864

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.97	12.99	-15.82	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.88	-21.12	0	9	0	120	492.528	8	↓ MOL2 SDF SMILES Flexibase

13282131

Zinc Item 13282131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinolin-5-one (4R)-2-ethyl-7,7-dimethyl-4-(3-p…

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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)	6.35	13.11	-49.56	1	3	1	40	374.504	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.28	12.86	-10.7	0	3	0	39	373.496	3	↓ MOL2 SDF SMILES Flexibase

13282132

Zinc Item 13282132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-ethyl-7,7-dimethyl-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinolin-5-one (4S)-2-ethyl-7,7-dimethyl-4-(3-p…

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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)	6.35	13.44	-44.58	1	3	1	40	374.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.33	13.13	-13.02	1	3	0	38	373.496	3	↓ MOL2 SDF SMILES Flexibase

13424235

Zinc Item 13424235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: sec-butyl sec-butyl

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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)	5.38	11.04	-18.53	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	10.06	-16.81	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	9.08	-15.09	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase

13424236

Zinc Item 13424236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: sec-butyl sec-butyl

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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)	5.38	11.04	-18.52	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	10.09	-17.44	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	9.15	-14.74	1	7	0	94	491.584	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18747
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 = 18747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18747&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": "18747"        

    });
</script>