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ZINC Item

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20896597

Analogs

37844089

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-bromo-4-fluoro-N-[3-(2-oxopyrr…

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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	6.14	-16.63	1	4	0	49	343.196	5	↓ MOL2 SDF SMILES Flexibase

20896614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-methoxy-5-nitro-N-[3-(2-oxopyr…

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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)	1.65	6.69	-18.81	1	8	0	104	321.333	7	↓ MOL2 SDF SMILES Flexibase

20896620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(isopropylcarbamoylamino)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-[(isopropylcarbamoylamino)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)	1.04	4.74	-23.88	3	7	0	91	360.458	8	↓ MOL2 SDF SMILES Flexibase

58305463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 5-ethyl-2-hydroxy-N-[3-(2-oxopyr…

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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)	2.53	5.44	-16.55	2	5	0	70	290.363	6	↓ MOL2 SDF SMILES Flexibase

58332616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-bromo-2-hydroxy-N-[3-(2-oxopyr…

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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)	2.43	4.62	-15.63	2	5	0	70	341.205	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	5.63	-57.49	1	5	-1	72	340.197	5	↓ MOL2 SDF SMILES Flexibase

58342675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-methoxy-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]benzamide 4-ethoxy-3-methoxy-N-[(3S)-3-(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)	2.04	7.54	-15.22	1	6	0	68	348.443	9	↓ MOL2 SDF SMILES Flexibase

58342676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-methoxy-N-[(3R)-3-(2-oxopyrrolidin-1-yl)pentyl]benzamide 4-ethoxy-3-methoxy-N-[(3R)-3-(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)	2.04	7.55	-15.21	1	6	0	68	348.443	9	↓ MOL2 SDF SMILES Flexibase

2791437

Analogs

2793614
2793764
22626048
22627061
40047690

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-(difluoromethoxy)-N-[3-(2-ketopyrrolidino)propyl]benzamide 5-bromo-2-(difluoromethoxy)-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)	3.05	-0.46	-15.85	1	5	0	58	391.212	7	↓ MOL2 SDF SMILES Flexibase

2793409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(difluoromethoxy)-N-[3-(2-ketopyrrolidino)propyl]-3-methoxy-benzamide 4-(difluoromethoxy)-N-[3-(2-keto…

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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	-0.05	-17.64	1	6	0	67	342.342	8	↓ MOL2 SDF SMILES Flexibase

2793614

Analogs

2791437

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethoxy)-N-[3-(2-ketopyrrolidino)propyl]benzamide 2-(difluoromethoxy)-N-[3-(2-keto…

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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)	2.27	0.3	-18.62	1	5	0	58	312.316	7	↓ MOL2 SDF SMILES Flexibase

63011499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3,4,5-trifluoro-N-[3-(2-oxopyrro…

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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)	1.50	5.64	-14.22	1	4	0	49	300.28	5	↓ MOL2 SDF SMILES Flexibase

69559942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-5-methyl-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]benzamide 2-hydroxy-5-methyl-N-[(3S)-3-(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)	2.93	6.63	-14.16	2	5	0	70	304.39	6	↓ MOL2 SDF SMILES Flexibase

69559944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-5-methyl-N-[(3R)-3-(2-oxopyrrolidin-1-yl)pentyl]benzamide 2-hydroxy-5-methyl-N-[(3R)-3-(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)	2.93	6.63	-13.84	2	5	0	70	304.39	6	↓ MOL2 SDF SMILES Flexibase

40553271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-methyl-3-methylsulfonyl-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)	0.84	3.6	-25.94	1	6	0	84	338.429	6	↓ MOL2 SDF SMILES Flexibase

49315074

Analogs

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Popular Name: 3-iodo-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-iodo-N-[(2S)-2-methyl-3-(2-oxo…

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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	7.2	-15.3	1	4	0	49	386.233	5	↓ MOL2 SDF SMILES Flexibase

49315075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-iodo-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-iodo-N-[(2R)-2-methyl-3-(2-oxo…

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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	7.2	-15.02	1	4	0	49	386.233	5	↓ MOL2 SDF SMILES Flexibase

49315076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-chloro-N-[(2S)-2-methyl-3-(2-o…

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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)	2.26	6.62	-16.2	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49315077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-chloro-N-[(2R)-2-methyl-3-(2-o…

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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)	2.26	6.63	-15.74	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49315078

Analogs

36684365

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-bromo-N-[(2S)-2-methyl-3-(2-ox…

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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)	2.44	6.73	-13.71	1	4	0	49	339.233	5	↓ MOL2 SDF SMILES Flexibase

49315079

Analogs

36684365

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-bromo-N-[(2R)-2-methyl-3-(2-ox…

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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)	2.44	6.73	-13.33	1	4	0	49	339.233	5	↓ MOL2 SDF SMILES Flexibase

49315082

Analogs

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Popular Name: 3-chloro-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-chloro-N-[(2S)-2-methyl-3-(2-o…

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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	6.62	-15.61	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49315083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-chloro-N-[(2R)-2-methyl-3-(2-o…

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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	6.61	-15.27	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49315084

Analogs

36684367

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-iodo-N-[(2S)-2-methyl-3-(2-oxo…

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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)	2.71	7.21	-13.46	1	4	0	49	386.233	5	↓ MOL2 SDF SMILES Flexibase

49315085

Analogs

36684367

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-iodo-N-[(2R)-2-methyl-3-(2-oxo…

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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)	2.71	7.21	-13.12	1	4	0	49	386.233	5	↓ MOL2 SDF SMILES Flexibase

49345169

Analogs

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Popular Name: 3-fluoro-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-fluoro-N-[(2S)-2-methyl-3-(2-o…

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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)	1.77	6.18	-16.38	1	4	0	49	278.327	5	↓ MOL2 SDF SMILES Flexibase

49345173

Analogs

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Popular Name: 3-fluoro-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-fluoro-N-[(2R)-2-methyl-3-(2-o…

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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)	1.77	6.18	-16.01	1	4	0	49	278.327	5	↓ MOL2 SDF SMILES Flexibase

49345279

Analogs

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Popular Name: 2-fluoro-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-fluoro-N-[(2S)-2-methyl-3-(2-o…

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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)	1.75	6.18	-18.74	1	4	0	49	278.327	5	↓ MOL2 SDF SMILES Flexibase

49345282

Analogs

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Popular Name: 2-fluoro-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-fluoro-N-[(2R)-2-methyl-3-(2-o…

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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)	1.75	6.18	-18.25	1	4	0	49	278.327	5	↓ MOL2 SDF SMILES Flexibase

49345286

Analogs

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Popular Name: 3-bromo-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-bromo-N-[(2S)-2-methyl-3-(2-ox…

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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)	2.42	6.72	-15.58	1	4	0	49	339.233	5	↓ MOL2 SDF SMILES Flexibase

49345290

Analogs

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Popular Name: 3-bromo-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 3-bromo-N-[(2R)-2-methyl-3-(2-ox…

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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)	2.42	6.72	-15.17	1	4	0	49	339.233	5	↓ MOL2 SDF SMILES Flexibase

49345294

Analogs

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Popular Name: 4-chloro-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-chloro-N-[(2S)-2-methyl-3-(2-o…

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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	6.63	-13.78	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49345298

Analogs

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Popular Name: 4-chloro-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 4-chloro-N-[(2R)-2-methyl-3-(2-o…

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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	6.63	-13.44	1	4	0	49	294.782	5	↓ MOL2 SDF SMILES Flexibase

49345301

Analogs

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Popular Name: 2-hydroxy-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-hydroxy-N-[(2S)-2-methyl-3-(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)	2.12	4.65	-16.64	2	5	0	70	276.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.66	-62.25	1	5	-1	72	275.328	5	↓ MOL2 SDF SMILES Flexibase

49345305

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Popular Name: 2-hydroxy-N-[(2R)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]benzamide 2-hydroxy-N-[(2R)-2-methyl-3-(2-…

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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)	2.12	4.65	-16.08	2	5	0	70	276.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.67	-60.52	1	5	-1	72	275.328	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 80180
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 = 80180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=80180&filter.purchasability=annotated

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<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": "80180"        

    });
</script>

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