ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

4890517

Analogs

4890551
4891559
9599128
9599129

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-methyl-3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]-N-(p-tolyl)acetamide 2-[(8-methyl-3-phenyl-1,4-diazas…

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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)	5.14	-4.08	-9.22	1	4	0	53	405.567	5	↓ MOL2 SDF SMILES Flexibase

4890528

Analogs

4891543

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-2-[(3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]acetamide N-(4-ethylphenyl)-2-[(3-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)	5.83	-4.27	-9.38	1	4	0	53	405.567	6	↓ MOL2 SDF SMILES Flexibase

4890545

Analogs

4891439

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide N-phenyl-2-[(2-phenyl-1,4-diazas…

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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)	4.92	-4.77	-9.4	1	4	0	53	377.513	5	↓ MOL2 SDF SMILES Flexibase

4890551

Analogs

4891408
9599128
9599129
9599247
4890517

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-methyl-3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]-N-phenyl-acetamide 2-[(8-methyl-3-phenyl-1,4-diazas…

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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)	4.69	-4.39	-9.4	1	4	0	53	391.54	5	↓ MOL2 SDF SMILES Flexibase

4890665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl]-N-(p-tolyl)acetamide 2-[[3-(4-fluorophenyl)-1,4-diaza…

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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)	5.53	-3.69	-8.68	1	4	0	53	409.53	5	↓ MOL2 SDF SMILES Flexibase

4890699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl]-N-(m-tolyl)acetamide 2-[[3-(4-fluorophenyl)-1,4-diaza…

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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)	5.51	-3.69	-8.61	1	4	0	53	409.53	5	↓ MOL2 SDF SMILES Flexibase

4890727

Analogs

4891478

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-[(3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]acetamide N-(4-methoxyphenyl)-2-[(3-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)	4.98	-4.74	-11.08	1	5	0	63	407.539	6	↓ MOL2 SDF SMILES Flexibase

4890757

Analogs

4891458

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide N-(4-fluorophenyl)-2-[(2-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)	5.08	-4.03	-9.71	1	4	0	53	395.503	5	↓ MOL2 SDF SMILES Flexibase

4890788

Analogs

4890832

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[[2-(3-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide N-(4-fluorophenyl)-2-[[2-(3-fluo…

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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)	5.22	-3.28	-10.37	1	4	0	53	413.493	5	↓ MOL2 SDF SMILES Flexibase

4890815

Analogs

4890840

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide N-(4-fluorophenyl)-2-[[2-(4-fluo…

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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)	5.25	-3.28	-9.24	1	4	0	53	413.493	5	↓ MOL2 SDF SMILES Flexibase

4890829

Analogs

4891454
9599196
9599269

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[(8-methyl-3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]acetamide N-(4-fluorophenyl)-2-[(8-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)	4.86	-3.65	-9.75	1	4	0	53	409.53	5	↓ MOL2 SDF SMILES Flexibase

4890832

Analogs

4890788

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(3-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl]-N-phenyl-acetamide 2-[[3-(3-fluorophenyl)-1,4-diaza…

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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)	5.06	-4.01	-9.97	1	4	0	53	395.503	5	↓ MOL2 SDF SMILES Flexibase

4890840

Analogs

4890815

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl]-N-phenyl-acetamide 2-[[3-(4-fluorophenyl)-1,4-diaza…

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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)	5.08	-4.02	-8.73	1	4	0	53	395.503	5	↓ MOL2 SDF SMILES Flexibase

4890846

Analogs

9599159
9599197

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl]sulfanyl]-N-phenyl-acetamide 2-[[3-(4-chlorophenyl)-1,4-diaza…

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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)	5.60	-4.9	-8.4	1	4	0	53	411.958	5	↓ MOL2 SDF SMILES Flexibase

4890868

Analogs

4891506

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-2-[(3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]acetamide N-(3,4-dimethylphenyl)-2-[(3-phe…

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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)	5.75	-4.14	-9.68	1	4	0	53	405.567	5	↓ MOL2 SDF SMILES Flexibase

4890913

Analogs

6818761

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide N-(2,4-difluorophenyl)-2-[(2-phe…

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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)	5.18	-3.24	-7.23	1	4	0	53	413.493	5	↓ MOL2 SDF SMILES Flexibase

4890925

Analogs

4890921

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide N-(3-fluorophenyl)-2-[(2-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)	5.06	-4.01	-11.75	1	4	0	53	395.503	5	↓ MOL2 SDF SMILES Flexibase

4890969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-2-[(3-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-2-yl)sulfanyl]acetamide N-(2,4-dimethylphenyl)-2-[(3-phe…

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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)	5.75	-3.85	-9.58	1	4	0	53	405.567	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 249696
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 = 249696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249696&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": "249696"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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