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ZINC Item

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2784330

Analogs

2796867
1186946

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorobenzyl)-4-(3,4-dichlorophenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-(3,4-dichlo…

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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)	5.59	4.49	-12.93	0	5	0	55	466.748	7	↓ MOL2 SDF SMILES Flexibase

2796620

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-chlorobenzyl)-4-(2-methoxyp…

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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)	4.59	4.86	-13.56	0	6	0	65	455.938	10	↓ MOL2 SDF SMILES Flexibase

2796639

Analogs

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Popular Name: 1-(4-fluorobenzyl)-4-p-phenetyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-fluorobenzyl)-4-p-phenetyl-…

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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	5.69	-14.1	0	6	0	65	425.456	9	↓ MOL2 SDF SMILES Flexibase

2796655

Analogs

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Popular Name: 4-(2-butoxyphenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(2-butoxyphenyl)-1-p-anisyl-4H…

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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)	4.66	5.29	-13.85	0	7	0	74	465.546	12	↓ MOL2 SDF SMILES Flexibase

2796669

Analogs

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Popular Name: 4-(4-bromophenyl)-1-(4-fluorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-bromophenyl)-1-(4-fluoroben…

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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)	4.60	4.89	-13.09	0	5	0	55	460.299	7	↓ MOL2 SDF SMILES Flexibase

2796680

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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	5.45	-12.47	0	5	0	55	443.902	9	↓ MOL2 SDF SMILES Flexibase

2796682

Analogs

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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)	5.86	3.96	-11.92	0	5	0	55	504.808	9	↓ MOL2 SDF SMILES Flexibase

2796690

Analogs

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Popular Name: 4-(4-chloro-3-nitro-phenyl)-1-(4-fluorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(4-chloro-3-nitro-phenyl)-1-(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)	5.11	16.15	-18.3	0	8	0	102	488.899	10	↓ MOL2 SDF SMILES Flexibase

2796698

Analogs

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Popular Name: 4-(3-bromophenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-bromophenyl)-1-(4-chloroben…

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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)	5.84	3.96	-11.95	0	5	0	55	504.808	9	↓ MOL2 SDF SMILES Flexibase

2796715

Analogs

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Popular Name: 4-(4-chlorophenyl)-1-veratryl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-chlorophenyl)-1-veratryl-4H…

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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)	3.95	5.1	-15.45	0	7	0	74	457.91	9	↓ MOL2 SDF SMILES Flexibase

2796739

Analogs

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Popular Name: 4-(3-bromo-4-fluoro-phenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-4-fluoro-phenyl)-1-p-…

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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)	4.58	4.9	-13.53	0	6	0	65	490.325	8	↓ MOL2 SDF SMILES Flexibase

2796746

Analogs

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Popular Name: 1-p-anisyl-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-p-anisyl-4-(4-propoxyphenyl)-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)	4.62	5.04	-13.86	0	7	0	74	451.519	11	↓ MOL2 SDF SMILES Flexibase

2796753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorobenzyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-(4-propoxyp…

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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)	5.24	4.87	-13.37	0	6	0	65	455.938	10	↓ MOL2 SDF SMILES Flexibase

2796762

Analogs

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Popular Name: 1-(4-fluorobenzyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-fluorobenzyl)-4-(4-methoxyp…

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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)	4.60	5.62	-13.85	0	6	0	65	439.483	10	↓ MOL2 SDF SMILES Flexibase

2796763

Analogs

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Popular Name: 4-(4-propoxyphenyl)-1-veratryl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-propoxyphenyl)-1-veratryl-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)	4.21	5.36	-16.51	0	8	0	83	481.545	12	↓ MOL2 SDF SMILES Flexibase

2796766

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-(4-methoxyp…

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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)	4.36	4.78	-13.4	0	6	0	65	427.884	8	↓ MOL2 SDF SMILES Flexibase

2796786

Analogs

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Popular Name: 1-(4-fluorobenzyl)-4-(3-methoxy-4-propoxy-phenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-fluorobenzyl)-4-(3-methoxy-…

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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)	4.31	6.08	-16.74	0	7	0	74	469.509	11	↓ MOL2 SDF SMILES Flexibase

2796830

Analogs

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Popular Name: 4-(2-butoxyphenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(2-butoxyphenyl)-1-(4-chlorobe…

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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)	5.28	5.12	-13.18	0	6	0	65	469.965	11	↓ MOL2 SDF SMILES Flexibase

2796852

Analogs

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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)	3.84	13.47	-20.85	0	10	0	120	502.907	10	↓ MOL2 SDF SMILES Flexibase

2796861

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(2,4-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-chlorobenzyl)-4-(2,4-dimeth…

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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)	4.62	4.88	-14.57	0	7	0	74	485.964	11	↓ MOL2 SDF SMILES Flexibase

2796863

Analogs

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Popular Name: 4-(2-bromophenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(2-bromophenyl)-1-(4-chloroben…

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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)	4.59	4.18	-12.17	0	5	0	55	476.754	7	↓ MOL2 SDF SMILES Flexibase

2796867

Analogs

2784330

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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)	4.96	4.62	-12.24	0	5	0	55	432.303	7	↓ MOL2 SDF SMILES Flexibase

2796879

Analogs

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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)	5.21	4.63	-12.07	0	5	0	55	460.357	9	↓ MOL2 SDF SMILES Flexibase

2796885

Analogs

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Popular Name: 4-(3-bromophenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromophenyl)-1-(4-chloroben…

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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)	5.09	4.01	-12.27	0	5	0	55	476.754	7	↓ MOL2 SDF SMILES Flexibase

2796894

Analogs

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Popular Name: 4-(4-chloro-3-nitro-phenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-chloro-3-nitro-phenyl)-1-p-…

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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)	4.25	13.48	-15.96	0	9	0	111	472.881	9	↓ MOL2 SDF SMILES Flexibase

2796898

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-chlorobenzyl)-4-(4-propoxyp…

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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)	5.99	4.83	-13	0	6	0	65	483.992	12	↓ MOL2 SDF SMILES Flexibase

2796940

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-o-phenetyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-o-phenetyl-…

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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	4.92	-13.59	0	6	0	65	441.911	9	↓ MOL2 SDF SMILES Flexibase

2796941

Analogs

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Popular Name: 4-(2-butoxyphenyl)-1-(4-fluorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(2-butoxyphenyl)-1-(4-fluorobe…

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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)	4.76	6.01	-14.04	0	6	0	65	453.51	11	↓ MOL2 SDF SMILES Flexibase

2796949

Analogs

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Popular Name: 4-(4-bromophenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-bromophenyl)-1-(4-chloroben…

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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)	5.11	4	-12.24	0	5	0	55	476.754	7	↓ MOL2 SDF SMILES Flexibase

2796950

Analogs

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Popular Name: 4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-5-ethoxy-4-hydroxy-ph…

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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)	4.36	11.13	-15.19	1	8	0	95	532.387	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	12.05	-54.65	0	8	-1	97	531.379	10	↓ MOL2 SDF SMILES Flexibase

2796951

Analogs

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Popular Name: 4-(4-nitrophenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(4-nitrophenyl)-1-p-anisyl-4H-…

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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)	4.39	15.03	-16	0	9	0	111	466.49	11	↓ MOL2 SDF SMILES Flexibase

2796954

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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)	5.11	4.74	-13.03	0	6	0	65	455.938	10	↓ MOL2 SDF SMILES Flexibase

2796955

Analogs

2797052

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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)	6.57	5.51	-11.68	0	5	0	55	467.993	10	↓ MOL2 SDF SMILES Flexibase

2796957

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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	13.87	-16.64	0	8	0	102	426.4	8	↓ MOL2 SDF SMILES Flexibase

2796958

Analogs

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Popular Name: 4-(4-chlorophenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(4-chlorophenyl)-1-p-anisyl-4H…

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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)	4.36	4.78	-12.91	0	6	0	65	427.884	8	↓ MOL2 SDF SMILES Flexibase

2796961

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-p-phenetyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-chlorobenzyl)-4-p-phenetyl-…

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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)	5.49	4.75	-12.93	0	6	0	65	469.965	11	↓ MOL2 SDF SMILES Flexibase

2796969

Analogs

2805668

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Popular Name: 4-(3-bromo-4-hydroxy-5-methoxy-phenyl)-1-(4-fluorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl 4-(3-bromo-4-hydroxy-5-methoxy-p…

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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)	4.09	3.35	-15.63	1	7	0	85	506.324	8	↓ MOL2 SDF SMILES Flexibase

2796977

Analogs

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Popular Name: 4-(3-chlorophenyl)-1-(4-fluorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-chlorophenyl)-1-(4-fluorobe…

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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)	5.20	5.46	-12.72	0	5	0	55	443.902	9	↓ MOL2 SDF SMILES Flexibase

2796996

Analogs

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Popular Name: 4-(3-bromophenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-bromophenyl)-1-p-anisyl-4H-…

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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	4.13	-12.28	0	6	0	65	500.389	10	↓ MOL2 SDF SMILES Flexibase

2796998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-chlorophenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 4-(3-chlorophenyl)-1-p-anisyl-4H…

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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)	5.09	4.74	-12.36	0	6	0	65	455.938	10	↓ MOL2 SDF SMILES Flexibase

2796999

Analogs

729372

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Popular Name: dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxybenzyl)-1,4-dihydro-3,5-pyridinedicarboxylate dimethyl 4-(4-hydroxy-3-methoxyp…

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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	9.57	-16.09	1	8	0	95	439.464	9	↓ MOL2 SDF SMILES Flexibase

2797002

Analogs

4576128

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Popular Name: 1-(4-fluorobenzyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-fluorobenzyl)-4-(4-fluoroph…

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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)	3.95	6.39	-13.69	0	5	0	55	399.393	7	↓ MOL2 SDF SMILES Flexibase

2797010

Analogs

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Popular Name: 4-(3-chlorophenyl)-1-veratryl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-chlorophenyl)-1-veratryl-4H…

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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	5.11	-15.07	0	7	0	74	457.91	9	↓ MOL2 SDF SMILES Flexibase

2797012

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(4-ethoxy-3-methoxy-phenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-(4-ethoxy-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)	4.33	5.12	-16.12	0	7	0	74	471.937	10	↓ MOL2 SDF SMILES Flexibase

2797029

Analogs

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Popular Name: 1-(4-chlorobenzyl)-4-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 1-(4-chlorobenzyl)-4-(2-methoxyp…

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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)	3.84	4.91	-13.9	0	6	0	65	427.884	8	↓ MOL2 SDF SMILES Flexibase

2797046

Analogs

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Popular Name: 4-(3-bromo-4-fluoro-phenyl)-1-veratryl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-4-fluoro-phenyl)-1-ve…

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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	5.22	-15.81	0	7	0	74	520.351	9	↓ MOL2 SDF SMILES Flexibase

2797052

Analogs

2796955

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorobenzyl)-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylic-acid-diethyl-ester 1-(4-chlorobenzyl)-4-(4-chloroph…

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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)	5.73	4.57	-11.9	0	5	0	55	460.357	9	↓ MOL2 SDF SMILES Flexibase

2797057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-bromo-2-methoxy-phenyl)-1-(4-chlorobenzyl)-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(5-bromo-2-methoxy-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)	4.62	4.15	-13.61	0	6	0	65	506.78	8	↓ MOL2 SDF SMILES Flexibase

2797059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(trifluoromethoxy)phenyl]-1-veratryl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-[4-(trifluoromethoxy)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)	4.24	12.21	-15.8	0	8	0	84	507.461	11	↓ MOL2 SDF SMILES Flexibase

2797063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-bromo-5-ethoxy-4-methoxy-phenyl)-1-p-anisyl-4H-pyridine-3,5-dicarboxylic-acid-dimethyl-ester 4-(3-bromo-5-ethoxy-4-methoxy-ph…

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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)	4.64	13.31	-15.09	0	8	0	84	546.414	11	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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