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ZINC Item

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35370831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzamide 2-chloro-N-[(1S)-1-methyl-2-(4-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)	1.33	3.82	-9.43	1	5	0	53	309.797	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	6.17	-46.69	2	5	1	54	310.805	3	↓ MOL2 SDF SMILES Flexibase

52854655

Analogs

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Popular Name: 4-tert-butyl-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 4-tert-butyl-N-[2-(4-methylsulfo…

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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)	1.46	4.02	-15.76	1	7	0	87	381.498	5	↓ MOL2 SDF SMILES Flexibase

52854661

Analogs

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Popular Name: 2-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 2-ethoxy-N-[2-(4-methylsulfonylp…

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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)	0.68	3.18	-18.98	1	8	0	96	369.443	6	↓ MOL2 SDF SMILES Flexibase

52854689

Analogs

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Popular Name: 4-fluoro-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 4-fluoro-N-[(1S)-2-methyl-1-(4-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)	1.02	3.99	-14.92	1	7	0	87	385.461	5	↓ MOL2 SDF SMILES Flexibase

52854690

Analogs

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Popular Name: 4-fluoro-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 4-fluoro-N-[(1R)-2-methyl-1-(4-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)	1.02	3.92	-13.78	1	7	0	87	385.461	5	↓ MOL2 SDF SMILES Flexibase

52854716

Analogs

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Popular Name: 4-butoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 4-butoxy-N-[2-(4-methylsulfonylp…

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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)	1.24	3.52	-16.36	1	8	0	96	397.497	8	↓ MOL2 SDF SMILES Flexibase

52854753

Analogs

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Popular Name: 3-methyl-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 3-methyl-N-[(1S)-2-methyl-1-(4-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)	1.28	4.2	-15.59	1	7	0	87	381.498	5	↓ MOL2 SDF SMILES Flexibase

52854756

Analogs

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Popular Name: 3-methyl-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 3-methyl-N-[(1R)-2-methyl-1-(4-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)	1.28	4.15	-14.56	1	7	0	87	381.498	5	↓ MOL2 SDF SMILES Flexibase

52854759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-fluoro-N-[(1S)-2-methyl-1-(4-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)	0.97	3.88	-18.22	1	7	0	87	385.461	5	↓ MOL2 SDF SMILES Flexibase

52854761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-fluoro-N-[(1R)-2-methyl-1-(4-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)	0.97	3.92	-17.38	1	7	0	87	385.461	5	↓ MOL2 SDF SMILES Flexibase

52854773

Analogs

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Popular Name: 4-methoxy-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 4-methoxy-N-[(1S)-2-methyl-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)	0.91	3.23	-16.09	1	8	0	96	397.497	6	↓ MOL2 SDF SMILES Flexibase

52854775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 4-methoxy-N-[(1R)-2-methyl-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)	0.91	3.16	-14.87	1	8	0	96	397.497	6	↓ MOL2 SDF SMILES Flexibase

52854808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1S)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 4-tert-butyl-N-[(1S)-1-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)	1.78	4.65	-15.8	1	7	0	87	395.525	5	↓ MOL2 SDF SMILES Flexibase

52854810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[(1R)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 4-tert-butyl-N-[(1R)-1-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)	1.78	4.66	-14.77	1	7	0	87	395.525	5	↓ MOL2 SDF SMILES Flexibase

52854895

Analogs

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Popular Name: 3,4-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 3,4-dimethyl-N-[2-(4-methylsulfo…

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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)	0.57	2.92	-16.45	1	7	0	87	353.444	4	↓ MOL2 SDF SMILES Flexibase

52854932

Analogs

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Popular Name: 2-methyl-N-[(1S)-3-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide 2-methyl-N-[(1S)-3-methyl-1-(4-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)	1.79	4.87	-14.49	1	7	0	87	395.525	6	↓ MOL2 SDF SMILES Flexibase

52854935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[(1R)-3-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide 2-methyl-N-[(1R)-3-methyl-1-(4-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)	1.79	5.33	-13.94	1	7	0	87	395.525	6	↓ MOL2 SDF SMILES Flexibase

52854992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-methoxy-N-[(1S)-2-methyl-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)	1.41	4.24	-17.98	1	8	0	96	397.497	6	↓ MOL2 SDF SMILES Flexibase

52854995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-methoxy-N-[(1R)-2-methyl-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)	1.41	4.39	-17.27	1	8	0	96	397.497	6	↓ MOL2 SDF SMILES Flexibase

52854999

Analogs

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Popular Name: 2-methyl-N-[(1S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-methyl-N-[(1S)-2-methyl-1-(4-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)	1.26	4.5	-14.91	1	7	0	87	381.498	5	↓ MOL2 SDF SMILES Flexibase

52855002

Analogs

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Popular Name: 2-methyl-N-[(1R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)propyl]benzamide 2-methyl-N-[(1R)-2-methyl-1-(4-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)	1.26	4.49	-13.68	1	7	0	87	381.498	5	↓ MOL2 SDF SMILES Flexibase

52855016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 2-chloro-N-[(1S)-1-methyl-2-(4-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)	0.71	2.84	-17.35	1	7	0	87	373.862	4	↓ MOL2 SDF SMILES Flexibase

52855018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]benzamide 2-chloro-N-[(1R)-1-methyl-2-(4-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)	0.71	2.86	-16.27	1	7	0	87	373.862	4	↓ MOL2 SDF SMILES Flexibase

52855212

Analogs

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Popular Name: N-[(1S,2R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide N-[(1S,2R)-2-methyl-1-(4-methyls…

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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)	1.36	4.56	-15.69	1	7	0	87	381.498	6	↓ MOL2 SDF SMILES Flexibase

52855214

Analogs

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Popular Name: N-[(1S,2S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide N-[(1S,2S)-2-methyl-1-(4-methyls…

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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)	1.36	4.42	-15.29	1	7	0	87	381.498	6	↓ MOL2 SDF SMILES Flexibase

52855216

Analogs

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Popular Name: N-[(1R,2R)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide N-[(1R,2R)-2-methyl-1-(4-methyls…

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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)	1.36	4.44	-14.13	1	7	0	87	381.498	6	↓ MOL2 SDF SMILES Flexibase

52855218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methyl-1-(4-methylsulfonylpiperazine-1-carbonyl)butyl]benzamide N-[(1R,2S)-2-methyl-1-(4-methyls…

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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)	1.36	4.48	-14.62	1	7	0	87	381.498	6	↓ MOL2 SDF SMILES Flexibase

52897050

Analogs

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Popular Name: N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzamide N-methyl-N-[2-(4-methylpiperazin…

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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)	0.15	7.04	-51.85	1	5	1	45	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	4.69	-16.18	0	5	0	44	275.352	3	↓ MOL2 SDF SMILES Flexibase

52943820

Analogs

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Popular Name: 2-methoxy-5-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzamide 2-methoxy-5-methyl-N-(2-oxo-2-pi…

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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)	0.76	4.04	-52.71	3	6	1	75	292.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	2.74	-11.72	2	6	0	71	291.351	4	↓ MOL2 SDF SMILES Flexibase

36106353

Analogs

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Popular Name: ethyl ethyl

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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)	1.25	5.53	-12.57	1	7	0	79	333.388	5	↓ MOL2 SDF SMILES Flexibase

36106895

Analogs

36684303
36684304
34952650
34952651

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Popular Name: 2-methyl-N-[(1S)-3-methyl-1-(4-methylpiperazine-1-carbonyl)butyl]benzamide 2-methyl-N-[(1S)-3-methyl-1-(4-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)	2.41	5.84	-6.67	1	5	0	53	331.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.4	-46.27	2	5	1	54	332.468	5	↓ MOL2 SDF SMILES Flexibase

36106969

Analogs

37008274
37008275
12820211
12820215

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Popular Name: 4-chloro-N-[(1S)-3-methyl-1-(4-methylpiperazine-1-carbonyl)butyl]benzamide 4-chloro-N-[(1S)-3-methyl-1-(4-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)	2.69	5.92	-6.79	1	5	0	53	351.878	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.28	-46.75	2	5	1	54	352.886	5	↓ MOL2 SDF SMILES Flexibase

21535048

Analogs

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Popular Name: 4-cyano-N-(2-oxo-2-piperazin-1-yl-ethyl)-N-pentyl-benzamide 4-cyano-N-(2-oxo-2-piperazin-1-y…

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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)	1.25	7.01	-15.52	1	6	0	76	342.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	8.38	-59.5	2	6	1	81	343.451	7	↓ MOL2 SDF SMILES Flexibase

58330992

Analogs

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Popular Name: N-[(1S)-1-(4-but-3-ynylpiperazine-1-carbonyl)-2-methyl-propyl]-2-methyl-benzamide N-[(1S)-1-(4-but-3-ynylpiperazin…

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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)	2.31	7.55	-7.93	1	5	0	53	355.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	9.78	-48.96	2	5	1	54	356.49	6	↓ MOL2 SDF SMILES Flexibase

58330994

Analogs

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Popular Name: N-[(1R)-1-(4-but-3-ynylpiperazine-1-carbonyl)-2-methyl-propyl]-2-methyl-benzamide N-[(1R)-1-(4-but-3-ynylpiperazin…

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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)	2.31	7.45	-8.71	1	5	0	53	355.482	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	9.77	-48.39	2	5	1	54	356.49	6	↓ MOL2 SDF SMILES Flexibase

68883212

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-2-methyl-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	0.14	4.7	-13.73	1	6	0	70	303.362	3	↓ MOL2 SDF SMILES Flexibase

68883221

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-2-chloro-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	0.36	4.55	-15.41	1	6	0	70	323.78	3	↓ MOL2 SDF SMILES Flexibase

68883222

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-3-chloro-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	0.39	4.6	-14.79	1	6	0	70	323.78	3	↓ MOL2 SDF SMILES Flexibase

68883223

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-2-ethoxy-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	0.67	5.5	-16.94	1	7	0	79	333.388	5	↓ MOL2 SDF SMILES Flexibase

68883224

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-4-fluoro-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	-0.10	4.16	-13.75	1	6	0	70	307.325	3	↓ MOL2 SDF SMILES Flexibase

68883229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	-0.26	4.04	-14.39	1	6	0	70	289.335	3	↓ MOL2 SDF SMILES Flexibase

68883235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-acetylpiperazin-1-yl)-2-oxo-ethyl]-4-methoxy-benzamide N-[2-(4-acetylpiperazin-1-yl)-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)	-0.21	3.39	-14.83	1	7	0	79	319.361	4	↓ MOL2 SDF SMILES Flexibase

62658103

Analogs

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Popular Name: N-[2-[(3R)-3-methylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(3R)-3-methylpiperazin-1-y…

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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)	0.46	3.48	-48.6	3	5	1	66	262.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.24	-9	2	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

62658106

Analogs

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Popular Name: N-[2-[(3S)-3-methylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(3S)-3-methylpiperazin-1-y…

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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)	0.46	3.48	-48.63	3	5	1	66	262.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	2.24	-9.29	2	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

62664884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-N,2-dimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzamide 5-fluoro-N,2-dimethyl-N-(2-oxo-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)	0.09	5.48	-52.64	2	5	1	57	294.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	4.18	-13.22	1	5	0	53	293.342	3	↓ MOL2 SDF SMILES Flexibase

62666752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzamide 5-fluoro-2-methyl-N-(2-oxo-2-pip…

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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)	0.32	3.55	-50.17	3	5	1	66	280.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	2.26	-8.35	2	5	0	61	279.315	3	↓ MOL2 SDF SMILES Flexibase

62668760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(2R,5R)-2,5-dimethylpipera…

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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	4.25	-47.76	3	5	1	66	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	2.97	-9	2	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

62668763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(2S,5R)-2,5-dimethylpipera…

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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	4.04	-47.97	3	5	1	66	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	2.81	-8.34	2	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

62668765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(2R,5S)-2,5-dimethylpipera…

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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	4.07	-47.91	3	5	1	66	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	2.83	-8.11	2	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

62668767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-oxo-ethyl]benzamide N-[2-[(2S,5S)-2,5-dimethylpipera…

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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	4.25	-47.77	3	5	1	66	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.1	-8.66	2	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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