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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

20900633

Analogs

20900635

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-isopropylphenyl)-3-methyl-butanamid (2R)-2-(3,4-dihydro-2H-1,5-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	6.92	-20.39	2	7	0	94	446.569	7	↓ MOL2 SDF SMILES Flexibase

20900635

Analogs

20900633

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-isopropylphenyl)-3-methyl-butanamid (2S)-2-(3,4-dihydro-2H-1,5-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	7.02	-18.45	2	7	0	94	446.569	7	↓ MOL2 SDF SMILES Flexibase

12855608

Analogs

25452451
25452626
25453493
25453497
25454823

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-phenyl-acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	4.87	-15.99	1	7	0	85	376.434	5	↓ MOL2 SDF SMILES Flexibase

13012420

Analogs

13012421

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-ethynylphenyl)-3-methyl-butanamide (2R)-2-(3,4-dihydro-2H-1,5-benzo…

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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	6.01	-17.87	2	7	0	94	428.51	6	↓ MOL2 SDF SMILES Flexibase

13012421

Analogs

13012420

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-ethynylphenyl)-3-methyl-butanamide (2S)-2-(3,4-dihydro-2H-1,5-benzo…

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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	6.13	-20.54	2	7	0	94	428.51	6	↓ MOL2 SDF SMILES Flexibase

13012511

Analogs

13071496
25453207
25453493
25453497
25454979

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(2,4-dimethylphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	3.03	6.38	-16.46	1	7	0	85	404.488	5	↓ MOL2 SDF SMILES Flexibase

22756699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(4-acetylphenyl)-2-(3,4-dihydr…

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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)	2.10	5.27	-20.7	1	8	0	102	418.471	6	↓ MOL2 SDF SMILES Flexibase

22756771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(o-tolyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.60	5.71	-18.22	1	7	0	85	390.461	5	↓ MOL2 SDF SMILES Flexibase

22756846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(3-methylsulfanylphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.61	5.93	-20.88	1	7	0	85	422.528	6	↓ MOL2 SDF SMILES Flexibase

22756857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-[3-(trifluoromethyl)phenyl]acetamid 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	5.91	-17.14	1	7	0	85	444.431	6	↓ MOL2 SDF SMILES Flexibase

22757062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(2,6-diisopropylphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	3.25	9.16	-16.78	1	7	0	85	460.596	7	↓ MOL2 SDF SMILES Flexibase

22757077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(4-chloro-2-methyl-phenyl)-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)	3.26	6.22	-18.35	1	7	0	85	424.906	5	↓ MOL2 SDF SMILES Flexibase

22757110

Analogs

25454837

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(2,4-dichlorophenyl)-2-(3,4-di…

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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)	3.48	6.03	-14.79	1	7	0	85	445.324	5	↓ MOL2 SDF SMILES Flexibase

22757285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(2-chloro-4-methyl-phenyl)-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)	3.26	6.19	-15	1	7	0	85	424.906	5	↓ MOL2 SDF SMILES Flexibase

22757336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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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)	3.81	8.04	-22.99	1	9	0	111	476.551	10	↓ MOL2 SDF SMILES Flexibase

22757386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(4-butylphenyl)-2-(3,4-dihydro…

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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)	4.07	7.89	-17.69	1	7	0	85	432.542	8	↓ MOL2 SDF SMILES Flexibase

22757540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(4-cyanophenyl)-2-(3,4-dihydro…

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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)	1.96	5.3	-21.38	1	8	0	109	401.444	5	↓ MOL2 SDF SMILES Flexibase

22757598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(4-bromo-2-fluoro-phenyl)-2-(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)	3.10	5.62	-15.22	1	7	0	85	473.32	5	↓ MOL2 SDF SMILES Flexibase

22757621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(2-chloro-4-fluoro-phenyl)-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)	2.97	5.59	-15.3	1	7	0	85	428.869	5	↓ MOL2 SDF SMILES Flexibase

22757645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(2,3-dichlorophenyl)-2-(3,4-di…

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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)	3.46	5.98	-14.71	1	7	0	85	445.324	5	↓ MOL2 SDF SMILES Flexibase

22757655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(3,4-dimethoxyphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	4.13	-21.32	1	9	0	103	436.486	7	↓ MOL2 SDF SMILES Flexibase

22757671

Analogs

16691839
16692257
16692580

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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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)	2.47	6.18	-23.43	1	11	0	138	492.506	9	↓ MOL2 SDF SMILES Flexibase

22757759

Analogs

7247390

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(3,5-dimethoxyphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	3.55	-21.13	1	9	0	103	436.486	7	↓ MOL2 SDF SMILES Flexibase

22757802

Analogs

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Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-[4-(trifluoromethyl)phenyl]acetamid 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	3.10	5.91	-19.2	1	7	0	85	444.431	6	↓ MOL2 SDF SMILES Flexibase

22757923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(2,5-dimethoxyphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	3.63	-19.69	1	9	0	103	436.486	7	↓ MOL2 SDF SMILES Flexibase

22758721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(2,4-dimethoxyphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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	3.64	-18.23	1	9	0	103	436.486	7	↓ MOL2 SDF SMILES Flexibase

22758793

Analogs

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Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)-N-(2-ethoxyphenyl)acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	2.59	5.24	-17	1	8	0	94	420.487	7	↓ MOL2 SDF SMILES Flexibase

13268403

Analogs

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Popular Name: 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetyl]amino]benzoic 2-[[2-(3,4-dihydro-2H-1,5-benzod…

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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	4.86	-58.66	1	9	-1	125	419.435	6	↓ MOL2 SDF SMILES Flexibase

23043051

Analogs

25454837

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl-methyl-amino)acetamide N-(3,5-dichlorophenyl)-2-(3,4-di…

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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)	3.48	5.92	-18.1	1	7	0	85	445.324	5	↓ MOL2 SDF SMILES Flexibase

57988036

Analogs

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Popular Name: (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-hydroxy-4-methyl-phenyl)-3-methyl-b (2R)-2-(3,4-dihydro-2H-1,5-benzo…

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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)	2.86	2.75	-18.53	3	8	0	114	434.514	6	↓ MOL2 SDF SMILES Flexibase

57988042

Analogs

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Popular Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-hydroxy-4-methyl-phenyl)-3-methyl-b (2S)-2-(3,4-dihydro-2H-1,5-benzo…

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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)	2.86	2.77	-17.31	3	8	0	114	434.514	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76102
filter.purchasability = annotated
page.format = targets
page.num = 1
rolex-org.lang = zh-Hans

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 = 76102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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