ZINC 12

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ZINC Item

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38736373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(2-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(4-methoxyphenyl)oxamide N'-[2-[2-(2-fluorophenyl)thiazol…

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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)	3.12	7.61	-20.95	2	8	0	98	439.472	7	↓ MOL2 SDF SMILES Flexibase

38736376

Analogs

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Popular Name: N-(2-cyanophenyl)-N'-[2-[2-(2-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(2-cyanophenyl)-N'-[2-[2-(2-fl…

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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)	2.77	8.78	-23.01	2	8	0	112	434.456	6	↓ MOL2 SDF SMILES Flexibase

38736378

Analogs

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Popular Name: N-[2-[2-(2-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N'-(4-nitrophenyl)oxamide N-[2-[2-(2-fluorophenyl)thiazolo…

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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)	3.02	9.06	-22.85	2	10	0	134	454.443	7	↓ MOL2 SDF SMILES Flexibase

38736380

Analogs

4375645
20604309

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-N'-[2-[2-(2-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(4-acetamidophenyl)-N'-[2-[2-(…

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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)	2.28	7.23	-25.72	3	9	0	117	466.498	7	↓ MOL2 SDF SMILES Flexibase

38736382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-(2-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N'-(2-nitrophenyl)oxamide N-[2-[2-(2-fluorophenyl)thiazolo…

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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)	2.97	9.41	-24.76	2	10	0	134	454.443	7	↓ MOL2 SDF SMILES Flexibase

38736384

Analogs

38736407
38736429
17190546
38669512

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(p-tolyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.53	8.85	-17.38	2	7	0	88	423.473	6	↓ MOL2 SDF SMILES Flexibase

38736387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-chlorophenyl)-N-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N'-(3-chlorophenyl)-N-[2-[2-(3-f…

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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)	3.74	8.69	-17.98	2	7	0	88	443.891	6	↓ MOL2 SDF SMILES Flexibase

38736391

Analogs

38736420
17010569

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(m-tolyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.51	8.84	-17.44	2	7	0	88	423.473	6	↓ MOL2 SDF SMILES Flexibase

38736395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(2-fluorophenyl)-N'-[2-[2-(3-f…

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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)	3.20	8.28	-17.94	2	7	0	88	427.436	6	↓ MOL2 SDF SMILES Flexibase

38736399

Analogs

38736429
17190546

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-fluorophenyl)-N-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N'-(4-fluorophenyl)-N-[2-[2-(3-f…

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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)	3.25	8.24	-17.37	2	7	0	88	427.436	6	↓ MOL2 SDF SMILES Flexibase

38736402

Analogs

38669508

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-fluorophenyl)-N-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N'-(3-fluorophenyl)-N-[2-[2-(3-f…

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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)	3.22	8.24	-18.75	2	7	0	88	427.436	6	↓ MOL2 SDF SMILES Flexibase

38736404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(3-methoxyphenyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.12	7.46	-19.65	2	8	0	98	439.472	7	↓ MOL2 SDF SMILES Flexibase

38736407

Analogs

38736384
38669512

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(4-ethylphenyl)-N'-[2-[2-(3-fl…

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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)	4.00	9.61	-17.24	2	7	0	88	437.5	7	↓ MOL2 SDF SMILES Flexibase

38736411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(2-methoxyphenyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.09	7.57	-18.46	2	8	0	98	439.472	7	↓ MOL2 SDF SMILES Flexibase

38736414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(2-chlorophenyl)-N'-[2-[2-(3-f…

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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)	3.72	8.79	-17.29	2	7	0	88	443.891	6	↓ MOL2 SDF SMILES Flexibase

38736417

Analogs

17135768
16993985

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(o-tolyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.49	9.07	-17.35	2	7	0	88	423.473	6	↓ MOL2 SDF SMILES Flexibase

38736420

Analogs

38736391
17010569

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(3,4-dimethylphenyl)-N'-[2-[2-…

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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)	3.91	9.4	-17.74	2	7	0	88	437.5	6	↓ MOL2 SDF SMILES Flexibase

38736423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N'-(4-nitrophenyl)oxamide N-[2-[2-(3-fluorophenyl)thiazolo…

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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)	3.04	8.9	-20.12	2	10	0	134	454.443	7	↓ MOL2 SDF SMILES Flexibase

38736426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetamidophenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(3-acetamidophenyl)-N'-[2-[2-(…

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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)	2.28	7.07	-24.3	3	9	0	117	466.498	7	↓ MOL2 SDF SMILES Flexibase

38736429

Analogs

38736384
38736399
17190546

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(4-acetamidophenyl)-N'-[2-[2-(…

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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)	2.30	7.07	-23.04	3	9	0	117	466.498	7	↓ MOL2 SDF SMILES Flexibase

38736433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-chloro-4-fluoro-phenyl)-N-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxami N'-(3-chloro-4-fluoro-phenyl)-N-…

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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	8.74	-18.43	2	7	0	88	461.881	6	↓ MOL2 SDF SMILES Flexibase

38736436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]-N-(2-nitrophenyl)oxamide N'-[2-[2-(3-fluorophenyl)thiazol…

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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)	3.00	9.2	-22.21	2	10	0	134	454.443	7	↓ MOL2 SDF SMILES Flexibase

38736440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxyphenyl)-N'-[2-[2-(3-fluorophenyl)thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]oxamide N-(2-ethoxyphenyl)-N'-[2-[2-(3-f…

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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	8.51	-18.26	2	8	0	98	453.499	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 600029
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 = 600029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=600029&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": "600029"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was