ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

8980513

Analogs

15076672

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-(m-tolyl)-2-phenyl-triazole-4-carboxamide 5-methyl-N-(m-tolyl)-2-phenyl-tr…

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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)	2.90	0.93	-8.38	1	5	0	59	292.342	3	↓ MOL2 SDF SMILES Flexibase

8980518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.63	1.73	-14.63	1	7	0	86	336.351	5	↓ MOL2 SDF SMILES Flexibase

8980527

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-5-methyl-2-phenyl-triazole-4-carboxamide N-(2,5-dimethoxyphenyl)-5-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)	2.52	0.73	-11.51	1	7	0	78	338.367	5	↓ MOL2 SDF SMILES Flexibase

52952620

Analogs

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Popular Name: N-(2,3-dimethyl-5-sulfamoyl-phenyl)-2-phenyl-triazole-4-carboxamide N-(2,3-dimethyl-5-sulfamoyl-phen…

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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)	1.70	2.48	-16.45	3	8	0	120	371.422	4	↓ MOL2 SDF SMILES Flexibase

52953014

Analogs

25442752

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methyl-3-sulfamoyl-phenyl)-2-phenyl-triazole-4-carboxamide N-(4-methyl-3-sulfamoyl-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)	1.33	1.86	-18.54	3	8	0	120	357.395	4	↓ MOL2 SDF SMILES Flexibase

12038351

Analogs

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Popular Name: 5-methyl-N-(4-methylsulfanylphenyl)-2-phenyl-triazole-4-carboxamide 5-methyl-N-(4-methylsulfanylphen…

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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)	2.91	0.23	-8.65	1	5	0	60	324.409	4	↓ MOL2 SDF SMILES Flexibase

13259710

Analogs

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Popular Name: 4-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 4-[[2-(3-chlorophenyl)-5-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)	3.26	6.88	-53.33	1	7	-1	100	355.761	4	↓ MOL2 SDF SMILES Flexibase

13259712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 4-[[2-(2,4-dimethylphenyl)-5-met…

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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)	3.43	7.78	-53.69	1	7	-1	100	349.37	4	↓ MOL2 SDF SMILES Flexibase

13260188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 5-chloro-2-[[2-(3-chlorophenyl)-…

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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)	4.04	7.67	-50.61	1	7	-1	100	390.206	4	↓ MOL2 SDF SMILES Flexibase

13260190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 5-chloro-2-[[2-(2,4-dimethylphen…

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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)	4.21	8.77	-49.25	1	7	-1	100	383.815	4	↓ MOL2 SDF SMILES Flexibase

13260394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 5-bromo-2-[[2-(3-chlorophenyl)-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)	4.17	7.77	-50.57	1	7	-1	100	434.657	4	↓ MOL2 SDF SMILES Flexibase

13260396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 5-bromo-2-[[2-(2,4-dimethylpheny…

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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)	4.34	8.87	-49.24	1	7	-1	100	428.266	4	↓ MOL2 SDF SMILES Flexibase

13260934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]-4,5-dimethoxy-benzoic 2-[[2-(3-chlorophenyl)-5-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)	3.01	6.38	-53.36	1	9	-1	118	415.813	6	↓ MOL2 SDF SMILES Flexibase

13260936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]-4,5-dimethoxy-benzoic 2-[[2-(2,4-dimethylphenyl)-5-met…

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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)	3.18	7.51	-52.14	1	9	-1	118	409.422	6	↓ MOL2 SDF SMILES Flexibase

13261148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]-2-methoxy-benzoic 5-chloro-4-[[2-(3-chlorophenyl)-…

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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)	3.93	7.58	-54.29	1	8	-1	109	420.232	5	↓ MOL2 SDF SMILES Flexibase

13261150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]-2-methoxy-benzoic 5-chloro-4-[[2-(2,4-dimethylphen…

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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)	4.10	8.47	-54.55	1	8	-1	109	413.841	5	↓ MOL2 SDF SMILES Flexibase

13261376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 2-[[2-(3-chlorophenyl)-5-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)	3.39	7.28	-56	1	7	-1	100	355.761	4	↓ MOL2 SDF SMILES Flexibase

13261378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 2-[[2-(2,4-dimethylphenyl)-5-met…

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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)	3.56	8.18	-56.22	1	7	-1	100	349.37	4	↓ MOL2 SDF SMILES Flexibase

13425776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 4-chloro-2-[[2-(3-chlorophenyl)-…

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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)	4.04	7.68	-49.37	1	7	-1	100	390.206	4	↓ MOL2 SDF SMILES Flexibase

13425778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]benzoic 4-chloro-2-[[2-(2,4-dimethylphen…

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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)	4.21	8.65	-49.92	1	7	-1	100	383.815	4	↓ MOL2 SDF SMILES Flexibase

13428494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(3-chlorophenyl)-5-methyl-triazole-4-carbonyl]amino]-4-fluoro-benzoic 2-[[2-(3-chlorophenyl)-5-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)	3.53	7.23	-48.79	1	7	-1	100	373.751	4	↓ MOL2 SDF SMILES Flexibase

13428496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(2,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]-4-fluoro-benzoic 2-[[2-(2,4-dimethylphenyl)-5-met…

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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)	3.70	8.2	-49.38	1	7	-1	100	367.36	4	↓ MOL2 SDF SMILES Flexibase

14014655

Analogs

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Popular Name: N-[4-(difluoromethylsulfonyl)phenyl]-5-methyl-2-phenyl-triazole-4-carboxamide N-[4-(difluoromethylsulfonyl)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)	1.91	4.66	-13.66	1	7	0	94	392.387	5	↓ MOL2 SDF SMILES Flexibase

65593212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetamido-5-methyl-phenyl)-2-phenyl-triazole-4-carboxamide N-(2-acetamido-5-methyl-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)	1.85	6.02	-12.89	2	7	0	89	335.367	4	↓ MOL2 SDF SMILES Flexibase

49510428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(methylamino)-2-oxo-ethyl]phenyl]-2-phenyl-triazole-4-carboxamide N-[4-[2-(methylamino)-2-oxo-ethy…

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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)	1.54	5.1	-16.66	2	7	0	89	335.367	5	↓ MOL2 SDF SMILES Flexibase

49510591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(2-methoxyethylamino)-2-oxo-ethyl]phenyl]-2-phenyl-triazole-4-carboxamide N-[4-[2-(2-methoxyethylamino)-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)	1.53	5.01	-16.34	2	8	0	98	379.42	8	↓ MOL2 SDF SMILES Flexibase

49523949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]phenyl]-2-phenyl-triazole-4-carboxamide N-[4-[2-oxo-2-(2,2,2-trifluoroet…

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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)	2.47	6.41	-15.05	2	7	0	89	403.364	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6326
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 = 6326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6326&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": "6326"        

    });
</script>

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