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ZINC Item

Suppliers, Protomers, & Similar Substances

6541215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,4-dichlorophenyl)methyl]pyridin-3-ol 1-[(2,4-dichlorophenyl)methyl]py…

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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)	-0.89	0.03	-35.2	1	2	1	24	255.124	2	↓ MOL2 SDF SMILES Flexibase

6541236

Analogs

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Popular Name: 1-[(2,6-dimethyl-4-tert-butyl-phenyl)methyl]pyridin-3-ol 1-[(2,6-dimethyl-4-tert-butyl-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)	0.28	1.89	-31.52	1	2	1	24	270.396	3	↓ MOL2 SDF SMILES Flexibase

22693928

Analogs

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Popular Name: 3-[(4-methylpyridin-1-ium-1-yl)methyl]benzonitrile 3-[(4-methylpyridin-1-ium-1-yl)m…

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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)	-2.75	9.7	-38.44	0	2	1	28	209.272	2	↓ MOL2 SDF SMILES Flexibase

22694198

Analogs

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Popular Name: 1-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(2-fluorophenyl)methyl]pyr…

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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	8.94	-37.81	0	2	1	21	230.262	3	↓ MOL2 SDF SMILES Flexibase

22694201

Analogs

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Popular Name: 1-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]ethanone 1-[1-[(2-fluorophenyl)methyl]pyr…

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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)	-1.94	8.91	-32.01	0	2	1	21	230.262	3	↓ MOL2 SDF SMILES Flexibase

22694203

Analogs

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Popular Name: 1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-carboxamide 1-[(2-fluorophenyl)methyl]pyridi…

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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	5.26	-35.23	2	3	1	47	231.25	3	↓ MOL2 SDF SMILES Flexibase

22696062

Analogs

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Popular Name: 1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-ol 1-[(2-fluorophenyl)methyl]pyridi…

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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)	-2.06	6.46	-22.07	0	2	0	27	203.216	2	↓ MOL2 SDF SMILES Flexibase

57938819

Analogs

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Popular Name: 1-[(4-tert-butylphenyl)methyl]-2-methyl-pyridin-1-ium 1-[(4-tert-butylphenyl)methyl]-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)	0.02	11.13	-28.16	0	1	1	4	240.37	3	↓ MOL2 SDF SMILES Flexibase

57938930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-2-methyl-pyridin-1-ium 1-[(4-tert-butyl-2,6-dimethyl-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)	0.77	11.71	-27.68	0	1	1	4	268.424	3	↓ MOL2 SDF SMILES Flexibase

57940201

Analogs

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Popular Name: 1-[(2-chloro-4-fluoro-phenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(2-chloro-4-fluoro-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)	0.04	12.12	-32.32	0	1	1	4	292.805	5	↓ MOL2 SDF SMILES Flexibase

57940206

Analogs

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Popular Name: 4-(1-ethylpropyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium 4-(1-ethylpropyl)-1-[(3-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)	-0.59	11.94	-33.94	0	1	1	4	258.36	5	↓ MOL2 SDF SMILES Flexibase

57942503

Analogs

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Popular Name: 1-[(2,5-dimethylphenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(2,5-dimethylphenyl)methyl]-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)	0.10	12.82	-29.98	0	1	1	4	268.424	5	↓ MOL2 SDF SMILES Flexibase

57942540

Analogs

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Popular Name: 1-[(3-chlorophenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(3-chlorophenyl)methyl]-4-(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)	-0.07	12.39	-32.86	0	1	1	4	274.815	5	↓ MOL2 SDF SMILES Flexibase

57942555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(4-chlorophenyl)methyl]-4-(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)	-0.05	12.4	-34.29	0	1	1	4	274.815	5	↓ MOL2 SDF SMILES Flexibase

57942571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(2-chlorophenyl)methyl]-4-(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)	-0.10	12.05	-28.17	0	1	1	4	274.815	5	↓ MOL2 SDF SMILES Flexibase

57942575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-ethylpropyl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium 4-(1-ethylpropyl)-1-[(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)	-0.56	11.94	-35.35	0	1	1	4	258.36	5	↓ MOL2 SDF SMILES Flexibase

57942585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,6-dichlorophenyl)methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[(2,6-dichlorophenyl)methyl]-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)	0.53	12.32	-23.17	0	1	1	4	309.26	5	↓ MOL2 SDF SMILES Flexibase

57942597

Analogs

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Popular Name: 4-(1-ethylpropyl)-1-(o-tolylmethyl)pyridin-1-ium 4-(1-ethylpropyl)-1-(o-tolylmeth…

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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)	-0.33	12.15	-30.01	0	1	1	4	254.397	5	↓ MOL2 SDF SMILES Flexibase

60021593

Analogs

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Popular Name: 1-benzyl-3,4-diethyl-pyridin-1-ium 1-benzyl-3,4-diethyl-pyridin-1-ium

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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)	-0.20	11.19	-28.86	0	1	1	4	226.343	4	↓ MOL2 SDF SMILES Flexibase

60511434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(difluoromethoxy)phenyl]methyl]-4-(1-ethylpropyl)pyridin-1-ium 1-[[4-(difluoromethoxy)phenyl]me…

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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)	-0.11	11.46	-35.02	0	2	1	13	306.376	7	↓ MOL2 SDF SMILES Flexibase

13673796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-hydroxy-2-[1-(m-tolylmethyl)pyridin-1-ium-3-yl]-1-phosphono-ethyl]phosphonic [1-hydroxy-2-[1-(m-tolylmethyl)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)	-4.38	3.05	-189.48	2	8	-2	148	385.249	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.38	1.9	-89.68	3	8	-1	145	386.257	6	↓ MOL2 SDF SMILES Flexibase

1383673

Analogs

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Popular Name: 2-(2-ethoxy-2-oxoethyl)-1-(4-methylbenzyl)pyridinium bromide 2-(2-ethoxy-2-oxoethyl)-1-(4-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)	-0.81	3.36	-29.57	0	3	1	30	270.352	6	↓ MOL2 SDF SMILES Flexibase

1383687

Analogs

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Popular Name: 1-(3-chlorobenzyl)-2-(2-ethoxy-2-oxoethyl)pyridinium bromide 1-(3-chlorobenzyl)-2-(2-ethoxy-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)	-0.60	2.93	-31.24	0	3	1	30	290.77	6	↓ MOL2 SDF SMILES Flexibase

68922909

Analogs

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Popular Name: 1-[(4-tert-butylphenyl)methyl]-3-methyl-pyridin-1-ium 1-[(4-tert-butylphenyl)methyl]-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)	0.20	11.62	-29.02	0	1	1	4	240.37	3	↓ MOL2 SDF SMILES Flexibase

55061946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-ethylpropyl)-1-[(2-methyl-3-nitro-phenyl)methyl]pyridin-1-ium 4-(1-ethylpropyl)-1-[(2-methyl-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)	-0.42	12.74	-43.4	0	4	1	50	299.394	6	↓ MOL2 SDF SMILES Flexibase

41466578

Analogs

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Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-2-methyl-pyridin-1-ium 1-[(4-bromo-2-fluoro-phenyl)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)	-0.79	9.27	-28.4	0	1	1	4	281.148	2	↓ MOL2 SDF SMILES Flexibase

41466606

Analogs

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Popular Name: 1-[1-[(4-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(4-bromo-2-fluoro-phenyl)m…

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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)	-2.13	9.63	-42.14	0	2	1	21	309.158	3	↓ MOL2 SDF SMILES Flexibase

41466614

Analogs

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Popular Name: 1-[1-[(2,5-dimethylphenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(2,5-dimethylphenyl)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)	-2.20	10.06	-38.07	0	2	1	21	240.326	3	↓ MOL2 SDF SMILES Flexibase

41466616

Analogs

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Popular Name: 1-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(4-nitrophenyl)methyl]pyri…

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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)	-3.07	9.85	-54.76	0	5	1	67	257.269	4	↓ MOL2 SDF SMILES Flexibase

41466618

Analogs

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Popular Name: 1-[1-[(2-chloro-6-fluoro-phenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(2-chloro-6-fluoro-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)	-2.28	9.33	-31.25	0	2	1	21	264.707	3	↓ MOL2 SDF SMILES Flexibase

41466628

Analogs

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Popular Name: 1-[1-[(4-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-yl]ethanone 1-[1-[(4-bromo-2-fluoro-phenyl)m…

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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)	-1.16	9.67	-41.78	0	2	1	21	309.158	3	↓ MOL2 SDF SMILES Flexibase

41466643

Analogs

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Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-3-methyl-pyridin-1-ium 1-[(4-bromo-2-fluoro-phenyl)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)	-0.61	9.85	-31.9	0	1	1	4	281.148	2	↓ MOL2 SDF SMILES Flexibase

41466660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-carboxamide 1-[(4-bromo-2-fluoro-phenyl)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)	-2.24	5.97	-37.33	2	3	1	47	310.146	3	↓ MOL2 SDF SMILES Flexibase

49356829

Analogs

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Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-ol 1-[(4-bromo-2-fluoro-phenyl)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)	-1.28	7.12	-22.88	0	2	0	27	282.112	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.28	6.35	-33.25	1	2	1	24	283.12	2	↓ MOL2 SDF SMILES Flexibase

49394279

Analogs

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Popular Name: 1-[1-[(5-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-4-yl]ethanone 1-[1-[(5-bromo-2-fluoro-phenyl)m…

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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)	-2.13	9.69	-38.54	0	2	1	21	309.158	3	↓ MOL2 SDF SMILES Flexibase

49394285

Analogs

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Popular Name: 1-[1-[(5-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-yl]ethanone 1-[1-[(5-bromo-2-fluoro-phenyl)m…

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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)	-1.16	9.6	-37.75	0	2	1	21	309.158	3	↓ MOL2 SDF SMILES Flexibase

49394294

Analogs

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Popular Name: 1-[(5-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-carboxamide 1-[(5-bromo-2-fluoro-phenyl)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)	-2.24	5.96	-36.15	2	3	1	47	310.146	3	↓ MOL2 SDF SMILES Flexibase

49394301

Analogs

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Popular Name: 1-[(5-bromo-2-fluoro-phenyl)methyl]-N,N-dimethyl-pyridin-1-ium-4-amine 1-[(5-bromo-2-fluoro-phenyl)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)	-1.92	9.61	-27.82	0	2	1	7	310.19	3	↓ MOL2 SDF SMILES Flexibase

49394430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-3-ol 1-[(5-bromo-2-fluoro-phenyl)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)	-1.28	7.11	-22.98	0	2	0	27	282.112	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.28	6.34	-30.83	1	2	1	24	283.12	2	↓ MOL2 SDF SMILES Flexibase

49394447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-bromo-2-fluoro-phenyl)methyl]pyridin-1-ium-2-carboxamide 1-[(5-bromo-2-fluoro-phenyl)meth…

Find On: PubMed — Wikipedia — Google

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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)	-1.95	5.45	-31.16	2	3	1	47	310.146	3	↓ MOL2 SDF SMILES Flexibase

41863492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-5-ethyl-2-methyl-pyridin-1-ium 1-[(4-bromo-2-fluoro-phenyl)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)	1.05	10.83	-29.13	0	1	1	4	309.202	3	↓ MOL2 SDF SMILES Flexibase

41863499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-N,N-dimethyl-pyridin-1-ium-4-amine 1-[(4-bromo-2-fluoro-phenyl)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)	-1.92	9.64	-30.52	0	2	1	7	310.19	3	↓ MOL2 SDF SMILES Flexibase

49577530

Analogs

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Popular Name: 1-allyl-3-(1-benzyl-2-pyridylidene)thiourea 1-allyl-3-(1-benzyl-2-pyridylide…

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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)	-1.09	10.7	-36.11	2	3	1	28	284.408	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results

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