ZINC 12

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ZINC Item

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52944799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone 2-(3-chlorophenyl)-1-(5,6-dihydr…

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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)	4.47	10.4	-8.21	0	1	0	17	276.788	3	↓ MOL2 SDF SMILES Flexibase

62610625

Analogs

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Popular Name: (2S)-2-(2-chloro-4-fluoro-phenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-propanenitrile (2S)-2-(2-chloro-4-fluoro-phenyl…

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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)	4.17	10.57	-5.77	0	2	0	41	319.788	3	↓ MOL2 SDF SMILES Flexibase

62610628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-chloro-4-fluoro-phenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-propanenitrile (2R)-2-(2-chloro-4-fluoro-phenyl…

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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)	4.17	10.56	-5.82	0	2	0	41	319.788	3	↓ MOL2 SDF SMILES Flexibase

49349869

Analogs

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Popular Name: (2S)-2-(3,5-difluorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-propanenitrile (2S)-2-(3,5-difluorophenyl)-3-(5…

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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)	4.13	10.22	-9.37	0	2	0	41	303.333	3	↓ MOL2 SDF SMILES Flexibase

49349873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-difluorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-propanenitrile (2R)-2-(3,5-difluorophenyl)-3-(5…

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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)	4.13	10.2	-9.45	0	2	0	41	303.333	3	↓ MOL2 SDF SMILES Flexibase

38125465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone 2-(2-chlorophenyl)-1-(5,6-dihydr…

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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)	4.45	10.32	-8.08	0	1	0	17	276.788	3	↓ MOL2 SDF SMILES Flexibase

38125659

Analogs

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Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.47	9.09	-12.2	0	3	0	36	302.395	5	↓ MOL2 SDF SMILES Flexibase

38125727

Analogs

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Popular Name: 2-(2-chloro-6-fluoro-phenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone 2-(2-chloro-6-fluoro-phenyl)-1-(…

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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)	4.57	10.34	-8.2	0	1	0	17	294.778	3	↓ MOL2 SDF SMILES Flexibase

38125852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-nitrophenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.73	10.33	-13.68	0	4	0	63	287.34	4	↓ MOL2 SDF SMILES Flexibase

38126150

Analogs

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Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methoxyphenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.88	9.19	-9.54	0	2	0	26	272.369	4	↓ MOL2 SDF SMILES Flexibase

38126246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-nitrophenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.78	10.61	-12.23	0	4	0	63	287.34	4	↓ MOL2 SDF SMILES Flexibase

38126352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.98	9.96	-8.76	0	1	0	17	260.333	3	↓ MOL2 SDF SMILES Flexibase

38126429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone 2-(4-chlorophenyl)-1-(5,6-dihydr…

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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)	4.50	10.42	-8.11	0	1	0	17	276.788	3	↓ MOL2 SDF SMILES Flexibase

38126501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.85	9.19	-9.81	0	2	0	26	272.369	4	↓ MOL2 SDF SMILES Flexibase

38126603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-methoxyphenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.83	9.25	-9.48	0	2	0	26	272.369	4	↓ MOL2 SDF SMILES Flexibase

38126703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-fluorophenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.96	9.96	-8.94	0	1	0	17	260.333	3	↓ MOL2 SDF SMILES Flexibase

38126790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-fluorophenyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.94	9.93	-9.23	0	1	0	17	260.333	3	↓ MOL2 SDF SMILES Flexibase

38126874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(o-tolyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	4.22	10.41	-8.03	0	1	0	17	256.37	3	↓ MOL2 SDF SMILES Flexibase

38126956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(p-tolyl)ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	4.27	10.57	-8.16	0	1	0	17	256.37	3	↓ MOL2 SDF SMILES Flexibase

38127027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-phenyl-ethanone 1-(5,6-dihydro-4H-cyclopenta[b]t…

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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)	3.82	9.89	-8.04	0	1	0	17	242.343	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37723
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 = 37723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37723&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": "37723"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results