ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5779067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-methyl-phenoxy)-N-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)acetamide 2-(4-chloro-3-methyl-phenoxy)-N-…

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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)	3.63	-0.28	-14.76	1	5	0	56	347.798	4	↓ MOL2 SDF SMILES Flexibase

6051435

Analogs

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Popular Name: 2-(2,4-dichlorophenoxy)-N-(2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)acetamide 2-(2,4-dichlorophenoxy)-N-(2,6-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)	3.86	-0.68	-19.89	1	5	0	56	368.216	4	↓ MOL2 SDF SMILES Flexibase

13010974

Analogs

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Popular Name: 2-(2,5-dimethylphenoxy)-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide 2-(2,5-dimethylphenoxy)-N-(7-nit…

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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)	3.29	9.33	-11.13	1	8	0	103	372.377	5	↓ MOL2 SDF SMILES Flexibase

22737508

Analogs

36689238
36737938
14386090
8762942
7644353

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-propoxyphenoxy)acetamide N-(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)	3.51	7.94	-21.32	1	6	0	66	357.406	7	↓ MOL2 SDF SMILES Flexibase

22737668

Analogs

5347315

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Popular Name: 2-(4-chloro-3-ethyl-phenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide 2-(4-chloro-3-ethyl-phenoxy)-N-(…

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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)	4.10	8.74	-20.14	1	5	0	57	361.825	5	↓ MOL2 SDF SMILES Flexibase

22744499

Analogs

39585575

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Popular Name: 2-(2-acetyl-5-methoxy-phenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide 2-(2-acetyl-5-methoxy-phenoxy)-N…

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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)	2.46	7.65	-25.42	1	7	0	83	371.389	6	↓ MOL2 SDF SMILES Flexibase

22744687

Analogs

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Popular Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide N-(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)	3.45	7.93	-23.18	1	5	0	57	367.323	5	↓ MOL2 SDF SMILES Flexibase

23041984

Analogs

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Popular Name: 2-(4-allyl-2-methoxy-phenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide 2-(4-allyl-2-methoxy-phenoxy)-N-…

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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)	2.99	8.69	-23.8	1	6	0	66	369.417	7	↓ MOL2 SDF SMILES Flexibase

13411065

Analogs

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Popular Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]benzoic 2-[2-(3,4-dihydro-2H-1,5-benzodi…

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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)	2.52	7.04	-81.8	1	7	-1	97	342.327	5	↓ MOL2 SDF SMILES Flexibase

13412026

Analogs

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Popular Name: 2-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzoic 2-[2-[(7-nitro-3,4-dihydro-2H-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	8.08	-69.79	1	10	-1	143	387.324	6	↓ MOL2 SDF SMILES Flexibase

13413249

Analogs

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Popular Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]benzoic 4-[2-(3,4-dihydro-2H-1,5-benzodi…

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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)	2.49	6.56	-62.26	1	7	-1	97	342.327	5	↓ MOL2 SDF SMILES Flexibase

13414256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzoic 4-[2-[(7-nitro-3,4-dihydro-2H-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	7.59	-56.23	1	10	-1	143	387.324	6	↓ MOL2 SDF SMILES Flexibase

13419133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]benzoic 3-[2-(3,4-dihydro-2H-1,5-benzodi…

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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)	2.46	6.54	-71	1	7	-1	97	342.327	5	↓ MOL2 SDF SMILES Flexibase

13419438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzoic 3-[2-[(7-nitro-3,4-dihydro-2H-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	7.58	-61.98	1	10	-1	143	387.324	6	↓ MOL2 SDF SMILES Flexibase

13420155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(3,4-dihydro-2H-1,5-benzodi…

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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)	2.08	6.31	-63.58	1	8	-1	106	372.353	6	↓ MOL2 SDF SMILES Flexibase

13420574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-[(7-nitro-3,4-dih…

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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	7.34	-57.08	1	11	-1	152	417.35	7	↓ MOL2 SDF SMILES Flexibase

13420591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[(7-chloro-3,4-dihydro-2H-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	6.94	-58.23	1	8	-1	106	406.798	6	↓ MOL2 SDF SMILES Flexibase

13421276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-(3,4-dihydro-2H-1,5-benz…

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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)	2.00	7.35	-60.44	1	7	-1	97	356.354	6	↓ MOL2 SDF SMILES Flexibase

13421649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(7-nitro-3,4-dihydro-2H…

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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)	1.89	8.38	-54.22	1	10	-1	143	401.351	7	↓ MOL2 SDF SMILES Flexibase

13421664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[(7-chloro-3,4-dihydro-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)	2.61	7.98	-55.09	1	7	-1	97	390.799	6	↓ MOL2 SDF SMILES Flexibase

13422426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(3,4-dihydro-2H-1,5-benzodi…

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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	6.67	-138.96	1	9	-2	137	385.328	6	↓ MOL2 SDF SMILES Flexibase

13422843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[(7-nitro-3,4-dihydro-2H-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.71	-127.72	1	12	-2	183	430.325	7	↓ MOL2 SDF SMILES Flexibase

13422859

Analogs

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Popular Name: 4-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[(7-chloro-3,4-dihydro-2H-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	7.29	-132.82	1	9	-2	137	419.773	6	↓ MOL2 SDF SMILES Flexibase

13423503

Analogs

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Popular Name: 3,5-dichloro-4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethoxy]benzoic 3,5-dichloro-4-[2-(3,4-dihydro-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)	3.70	7.75	-52.53	1	7	-1	97	411.217	5	↓ MOL2 SDF SMILES Flexibase

24989923

Analogs

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Popular Name: (2R)-2-(3-methylphenoxy)-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide (2R)-2-(3-methylphenoxy)-N-(7-ni…

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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	9.13	-12.81	1	8	0	103	372.377	5	↓ MOL2 SDF SMILES Flexibase

24989926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methylphenoxy)-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide (2S)-2-(3-methylphenoxy)-N-(7-ni…

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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	9.27	-13.4	1	8	0	103	372.377	5	↓ MOL2 SDF SMILES Flexibase

13428150

Analogs

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Popular Name: 8-[[2-(2-bromo-4-methyl-phenoxy)acetyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic 8-[[2-(2-bromo-4-methyl-phenoxy)…

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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)	3.78	8.16	-50.37	1	7	-1	97	435.25	5	↓ MOL2 SDF SMILES Flexibase

14244061

Analogs

14244062

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chlorophenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (2R)-2-(4-chlorophenoxy)-N-(3,4-…

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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)	3.62	8.01	-17.09	1	5	0	57	347.798	4	↓ MOL2 SDF SMILES Flexibase

14244062

Analogs

14244061

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Popular Name: (2S)-2-(4-chlorophenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (2S)-2-(4-chlorophenoxy)-N-(3,4-…

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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)	3.62	8.05	-17.26	1	5	0	57	347.798	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2442
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 = 2442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2442&filter.purchasability=annotated

Embed Link to Results

<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": "2442"        

    });
</script>

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Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations