ZINC 12

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ZINC Item

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11812902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-fluorophenyl)methyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide 1-[(2-fluorophenyl)methyl]-N-[[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)	3.38	3.37	-11.25	1	5	0	60	396.319	6	↓ MOL2 SDF SMILES Flexibase

11813960

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-N-methyl-triazole-4-carboxamide N-[(3-chlorophenyl)methyl]-1-[(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)	3.41	3.29	-11.96	0	5	0	51	376.794	5	↓ MOL2 SDF SMILES Flexibase

11814489

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide 1-[(4-fluorophenyl)methyl]-N-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)	3.58	4.93	-12.25	0	5	0	51	392.356	6	↓ MOL2 SDF SMILES Flexibase

11814817

Analogs

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Popular Name: 1-[(2-fluorophenyl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide 1-[(2-fluorophenyl)methyl]-N-[[3…

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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)	3.34	2.05	-10.48	1	6	0	69	394.328	7	↓ MOL2 SDF SMILES Flexibase

11818200

Analogs

39643953

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(2-chlorophenyl)methyl]-N-methyl-triazole-4-carboxamide N-benzyl-1-[(2-chlorophenyl)meth…

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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)	3.15	1.85	-9.93	0	5	0	51	340.814	5	↓ MOL2 SDF SMILES Flexibase

11818808

Analogs

25253118
25253122
39643953

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-triazole-4-carboxamide 1-[(4-chlorophenyl)methyl]-N-[(4…

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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)	4.12	2.37	-11.12	0	5	0	51	368.868	6	↓ MOL2 SDF SMILES Flexibase

11838764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-N-methyl-1-(o-tolylmethyl)triazole-4-carboxamide N-[(2-chlorophenyl)methyl]-N-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)	3.55	1.84	-9.37	0	5	0	51	354.841	5	↓ MOL2 SDF SMILES Flexibase

11839309

Analogs

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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)	3.00	1.46	-14.68	1	7	0	86	384.823	7	↓ MOL2 SDF SMILES Flexibase

11841975

Analogs

11841977

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(o-tolylmethyl)-N-[(1R)-1-(p-tolyl)propyl]triazole-4-carboxamide 1-(o-tolylmethyl)-N-[(1R)-1-(p-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)	3.29	1.02	-9.15	1	5	0	60	348.45	6	↓ MOL2 SDF SMILES Flexibase

11841977

Analogs

11841975

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(o-tolylmethyl)-N-[(1S)-1-(p-tolyl)propyl]triazole-4-carboxamide 1-(o-tolylmethyl)-N-[(1S)-1-(p-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)	3.29	1.02	-9.17	1	5	0	60	348.45	6	↓ MOL2 SDF SMILES Flexibase

11842853

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)	3.08	0.77	-12.48	1	7	0	86	384.823	7	↓ MOL2 SDF SMILES Flexibase

11996892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,6-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide N-[(2,6-dimethoxyphenyl)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)	3.17	2.19	-14.96	1	7	0	78	420.391	8	↓ MOL2 SDF SMILES Flexibase

11997785

Analogs

11997788

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-fluorophenyl)propyl]-1-(o-tolylmethyl)triazole-4-carboxamide N-[(1R)-1-(4-fluorophenyl)propyl…

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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	1.44	-9.58	1	5	0	60	352.413	6	↓ MOL2 SDF SMILES Flexibase

11997788

Analogs

11997785

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-fluorophenyl)propyl]-1-(o-tolylmethyl)triazole-4-carboxamide N-[(1S)-1-(4-fluorophenyl)propyl…

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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	1.44	-9.6	1	5	0	60	352.413	6	↓ MOL2 SDF SMILES Flexibase

11999380

Analogs

11999383

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,6-difluorophenyl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-triazole-4-carboxamide 1-[(2,6-difluorophenyl)methyl]-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)	3.32	3.66	-13.06	0	6	0	60	386.402	6	↓ MOL2 SDF SMILES Flexibase

11999383

Analogs

11999380

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,6-difluorophenyl)methyl]-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-triazole-4-carboxamide 1-[(2,6-difluorophenyl)methyl]-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)	3.32	3.67	-13	0	6	0	60	386.402	6	↓ MOL2 SDF SMILES Flexibase

11999552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-butyl-1-[(2-chloro-4-fluoro-phenyl)methyl]triazole-4-carboxamide N-benzyl-N-butyl-1-[(2-chloro-4-…

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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)	4.73	3.15	-11.41	0	5	0	51	400.885	8	↓ MOL2 SDF SMILES Flexibase

12000102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-fluoro-2-methyl-phenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide N-[(5-fluoro-2-methyl-phenyl)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)	3.69	3.27	-11.45	1	5	0	60	392.356	6	↓ MOL2 SDF SMILES Flexibase

12023462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]-N-[(5-fluoro-2-methyl-phenyl)methyl]triazole-4-carboxamide 1-[(2-chlorophenyl)methyl]-N-[(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)	3.45	0.92	-9.39	1	5	0	60	358.804	5	↓ MOL2 SDF SMILES Flexibase

12027641

Analogs

12027646

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-fluorophenyl)methyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-methyl-triazole-4-carboxamide 1-[(2-fluorophenyl)methyl]-N-[(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)	3.23	3.44	-10.98	0	6	0	60	368.412	6	↓ MOL2 SDF SMILES Flexibase

12027646

Analogs

12027641

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-N-methyl-triazole-4-carboxamide 1-[(2-fluorophenyl)methyl]-N-[(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)	3.23	2.89	-11.91	0	6	0	60	368.412	6	↓ MOL2 SDF SMILES Flexibase

12209310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3-difluoro-4-methyl-phenyl)methyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide N-[(2,3-difluoro-4-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)	3.03	2.22	-13.74	1	5	0	60	360.339	5	↓ MOL2 SDF SMILES Flexibase

67240127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide 5-amino-N,1-bis[(2-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)	3.15	6.68	-11.33	3	6	0	86	376.247	5	↓ MOL2 SDF SMILES Flexibase

67240139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-[(3-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]triazole-4-carboxamide 5-amino-1-[(3-bromophenyl)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)	2.32	5.67	-14.1	3	8	0	104	446.305	7	↓ MOL2 SDF SMILES Flexibase

67240166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(2-chlorophenyl)methyl]-1-[(2,5-dimethylphenyl)methyl]triazole-4-carboxamide 5-amino-N-[(2-chlorophenyl)methy…

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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)	3.34	7.43	-9.89	3	6	0	86	369.856	5	↓ MOL2 SDF SMILES Flexibase

67240176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(2-methoxyphenyl)methyl]-1-(o-tolylmethyl)triazole-4-carboxamide 5-amino-N-[(2-methoxyphenyl)meth…

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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)	2.29	5.72	-10.91	3	7	0	95	351.41	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46070
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 = 46070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46070&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": "46070"        

    });
</script>

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