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ZINC Item

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36969662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3-methyl-benzoic 4-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	1.03	4.93	-57.58	1	6	-1	88	264.257	3	↓ MOL2 SDF SMILES Flexibase

36969664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3-methyl-benzoic 4-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	1.03	4.92	-57.81	1	6	-1	88	264.257	3	↓ MOL2 SDF SMILES Flexibase

36977881

Analogs

42803093
42803097
46156923
46156925

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 5-chloro-2-[[(2S)-1,4-dioxane-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)	1.44	4.91	-42.62	1	6	-1	88	284.675	3	↓ MOL2 SDF SMILES Flexibase

36977883

Analogs

42803093
42803097
46156923
46156925

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 5-chloro-2-[[(2R)-1,4-dioxane-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)	1.44	4.86	-42.13	1	6	-1	88	284.675	3	↓ MOL2 SDF SMILES Flexibase

36977966

Analogs

41750224
41750226
36816869
36816870
33144931

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3-methyl-benzoic 2-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	0.25	5.15	-50.94	1	6	-1	88	264.257	3	↓ MOL2 SDF SMILES Flexibase

36977968

Analogs

41750224
41750226
36816869
36816870
33144931

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3-methyl-benzoic 2-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	0.25	5.14	-49.72	1	6	-1	88	264.257	3	↓ MOL2 SDF SMILES Flexibase

62823611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-5-nitro-benzoic 2-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	0.72	5.09	-40.71	1	9	-1	134	295.227	4	↓ MOL2 SDF SMILES Flexibase

62823612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-5-nitro-benzoic 2-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	0.72	5.04	-40.23	1	9	-1	134	295.227	4	↓ MOL2 SDF SMILES Flexibase

62823840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-4-nitro-benzoic 2-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	0.72	5.17	-39.08	1	9	-1	134	295.227	4	↓ MOL2 SDF SMILES Flexibase

62823841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-4-nitro-benzoic 2-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	0.72	5.11	-39.09	1	9	-1	134	295.227	4	↓ MOL2 SDF SMILES Flexibase

62824086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-5-iodo-benzoic 2-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	1.85	5.49	-42.59	1	6	-1	88	376.126	3	↓ MOL2 SDF SMILES Flexibase

62824087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-5-iodo-benzoic 2-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	1.85	5.44	-42.22	1	6	-1	88	376.126	3	↓ MOL2 SDF SMILES Flexibase

62825130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dibromo-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 3,5-dibromo-2-[[(2S)-1,4-dioxane…

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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	5.67	-41.92	1	6	-1	88	408.022	3	↓ MOL2 SDF SMILES Flexibase

62825131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dibromo-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 3,5-dibromo-2-[[(2R)-1,4-dioxane…

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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	5.56	-41.66	1	6	-1	88	408.022	3	↓ MOL2 SDF SMILES Flexibase

62825748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	0.65	5.87	-49.51	1	6	-1	88	278.284	3	↓ MOL2 SDF SMILES Flexibase

62825749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3,5-dimethyl-benzoic 2-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	0.65	5.9	-51.02	1	6	-1	88	278.284	3	↓ MOL2 SDF SMILES Flexibase

62826469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 3-bromo-2-[[(2S)-1,4-dioxane-2-c…

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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)	1.55	5.05	-46.16	1	6	-1	88	329.126	3	↓ MOL2 SDF SMILES Flexibase

62826470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 3-bromo-2-[[(2R)-1,4-dioxane-2-c…

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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)	1.55	5.27	-49.35	1	6	-1	88	329.126	3	↓ MOL2 SDF SMILES Flexibase

62831558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 5-amino-2-[[(2S)-1,4-dioxane-2-c…

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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)	-0.16	2.27	-47.65	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62831559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 5-amino-2-[[(2R)-1,4-dioxane-2-c…

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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)	-0.16	2.21	-47.21	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62831787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 4-amino-2-[[(2S)-1,4-dioxane-2-c…

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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)	-0.16	2.35	-49.86	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62831788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 4-amino-2-[[(2R)-1,4-dioxane-2-c…

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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)	-0.16	2.28	-49.66	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62832020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(2S)-1,4-dioxane-2-carbonyl]-methyl-amino]benzoic 5-amino-2-[[(2S)-1,4-dioxane-2-c…

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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)	0.08	3.91	-56.95	2	7	-1	105	279.272	3	↓ MOL2 SDF SMILES Flexibase

62832021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(2R)-1,4-dioxane-2-carbonyl]-methyl-amino]benzoic 5-amino-2-[[(2R)-1,4-dioxane-2-c…

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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)	0.08	4.1	-59.05	2	7	-1	105	279.272	3	↓ MOL2 SDF SMILES Flexibase

62833137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2S)-1,4-dioxane-2-carbonyl]amino]benzoic 3-amino-4-[[(2S)-1,4-dioxane-2-c…

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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	2.21	-57.61	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62833138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2R)-1,4-dioxane-2-carbonyl]amino]benzoic 3-amino-4-[[(2R)-1,4-dioxane-2-c…

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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	2.17	-57.69	3	7	-1	114	265.245	3	↓ MOL2 SDF SMILES Flexibase

62833367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2S)-1,4-dioxane-2-carbonyl]-methyl-amino]benzoic 3-amino-4-[[(2S)-1,4-dioxane-2-c…

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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)	0.31	3.82	-48.78	2	7	-1	105	279.272	3	↓ MOL2 SDF SMILES Flexibase

62833368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2R)-1,4-dioxane-2-carbonyl]-methyl-amino]benzoic 3-amino-4-[[(2R)-1,4-dioxane-2-c…

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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)	0.31	4.08	-57.85	2	7	-1	105	279.272	3	↓ MOL2 SDF SMILES Flexibase

62834666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-amino-N-[(2S)-1,4-dioxane-2-carbonyl]anilino)acetic 2-(2-amino-N-[(2S)-1,4-dioxane-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)	-1.24	4.41	-48.96	2	7	-1	105	279.272	4	↓ MOL2 SDF SMILES Flexibase

62834667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-amino-N-[(2R)-1,4-dioxane-2-carbonyl]anilino)acetic 2-(2-amino-N-[(2R)-1,4-dioxane-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)	-1.24	4.56	-53.01	2	7	-1	105	279.272	4	↓ MOL2 SDF SMILES Flexibase

62834998

Analogs

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Popular Name: 3-(2-amino-N-[(2S)-1,4-dioxane-2-carbonyl]anilino)propanoic 3-(2-amino-N-[(2S)-1,4-dioxane-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)	-0.06	4.99	-52.15	2	7	-1	105	293.299	5	↓ MOL2 SDF SMILES Flexibase

62834999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-amino-N-[(2R)-1,4-dioxane-2-carbonyl]anilino)propanoic 3-(2-amino-N-[(2R)-1,4-dioxane-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)	-0.06	4.9	-52.49	2	7	-1	105	293.299	5	↓ MOL2 SDF SMILES Flexibase

62835250

Analogs

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Popular Name: 3-amino-4-[[(2S)-1,4-dioxane-2-carbonyl]-ethyl-amino]benzoic 3-amino-4-[[(2S)-1,4-dioxane-2-c…

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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)	0.69	4.93	-48.47	2	7	-1	105	293.299	4	↓ MOL2 SDF SMILES Flexibase

62835251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[[(2R)-1,4-dioxane-2-carbonyl]-ethyl-amino]benzoic 3-amino-4-[[(2R)-1,4-dioxane-2-c…

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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)	0.69	4.81	-48.46	2	7	-1	105	293.299	4	↓ MOL2 SDF SMILES Flexibase

63009007

Analogs

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Popular Name: 4-[[(2S)-1,4-dioxane-2-carbonyl]amino]-3-fluoro-benzoic 4-[[(2S)-1,4-dioxane-2-carbonyl]…

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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)	0.75	4.14	-49.81	1	6	-1	88	268.22	3	↓ MOL2 SDF SMILES Flexibase

63009008

Analogs

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Popular Name: 4-[[(2R)-1,4-dioxane-2-carbonyl]amino]-3-fluoro-benzoic 4-[[(2R)-1,4-dioxane-2-carbonyl]…

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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)	0.75	4.14	-49.76	1	6	-1	88	268.22	3	↓ MOL2 SDF SMILES Flexibase

65603488

Analogs

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Popular Name: (2S)-N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-1,4-dioxane-2-carboxamide (2S)-N-[3-chloro-2-(difluorometh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	5.56	-10.36	1	4	0	48	323.748	4	↓ MOL2 SDF SMILES Flexibase

65603490

Analogs

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Popular Name: (2R)-N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-1,4-dioxane-2-carboxamide (2R)-N-[3-chloro-2-(difluorometh…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	5.54	-10.38	1	4	0	48	323.748	4	↓ MOL2 SDF SMILES Flexibase

40769364

Analogs

40769366

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Popular Name: (2S)-N-(4-amino-3-methoxy-phenyl)-1,4-dioxane-2-carboxamide (2S)-N-(4-amino-3-methoxy-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)	0.21	0.78	-11.87	3	6	0	83	252.27	3	↓ MOL2 SDF SMILES Flexibase

40769366

Analogs

40769364

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Popular Name: (2R)-N-(4-amino-3-methoxy-phenyl)-1,4-dioxane-2-carboxamide (2R)-N-(4-amino-3-methoxy-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)	0.21	0.78	-11.97	3	6	0	83	252.27	3	↓ MOL2 SDF SMILES Flexibase

48783098

Analogs

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Popular Name: (2S)-N-(3-acetamido-4-methyl-phenyl)-1,4-dioxane-2-carboxamide (2S)-N-(3-acetamido-4-methyl-phe…

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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)	0.34	3.27	-14.76	2	6	0	77	278.308	3	↓ MOL2 SDF SMILES Flexibase

48783100

Analogs

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Popular Name: (2R)-N-(3-acetamido-4-methyl-phenyl)-1,4-dioxane-2-carboxamide (2R)-N-(3-acetamido-4-methyl-phe…

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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)	0.34	3.28	-14.82	2	6	0	77	278.308	3	↓ MOL2 SDF SMILES Flexibase

48791627

Analogs

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Popular Name: (2S)-N-(4-chloro-3-fluoro-phenyl)-1,4-dioxane-2-carboxamide (2S)-N-(4-chloro-3-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)	1.52	4.07	-10.09	1	4	0	48	259.664	2	↓ MOL2 SDF SMILES Flexibase

48791629

Analogs

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Popular Name: (2R)-N-(4-chloro-3-fluoro-phenyl)-1,4-dioxane-2-carboxamide (2R)-N-(4-chloro-3-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)	1.52	4.05	-10	1	4	0	48	259.664	2	↓ MOL2 SDF SMILES Flexibase

48794648

Analogs

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Popular Name: (2S)-N-[4-chloro-2-(methylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide (2S)-N-[4-chloro-2-(methylcarbam…

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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)	0.54	2.76	-10.5	2	6	0	77	298.726	3	↓ MOL2 SDF SMILES Flexibase

48794650

Analogs

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Popular Name: (2R)-N-[4-chloro-2-(methylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide (2R)-N-[4-chloro-2-(methylcarbam…

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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)	0.54	2.75	-10.74	2	6	0	77	298.726	3	↓ MOL2 SDF SMILES Flexibase

48794740

Analogs

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Popular Name: (2S)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide (2S)-N-[2-methyl-4-(methylcarbam…

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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	2.65	-14.95	2	6	0	77	278.308	3	↓ MOL2 SDF SMILES Flexibase

48794742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide (2R)-N-[2-methyl-4-(methylcarbam…

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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	2.64	-15	2	6	0	77	278.308	3	↓ MOL2 SDF SMILES Flexibase

48797678

Analogs

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Popular Name: (2S)-N-(3-isobutoxyphenyl)-1,4-dioxane-2-carboxamide (2S)-N-(3-isobutoxyphenyl)-1,4-d…

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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)	1.90	5.22	-10.5	1	5	0	57	279.336	5	↓ MOL2 SDF SMILES Flexibase

48797680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-isobutoxyphenyl)-1,4-dioxane-2-carboxamide (2R)-N-(3-isobutoxyphenyl)-1,4-d…

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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)	1.90	5.21	-10.46	1	5	0	57	279.336	5	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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