ZINC 12

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	8.7	-12.07	1	7	0	71	466.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	10.97	-45.06	2	7	1	72	467.565	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	11.38	-87.88	3	7	2	73	468.573	5	↓ MOL2 SDF SMILES Flexibase

52923370

Analogs

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Popular Name: 2-(3-aminophenyl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone 2-(3-aminophenyl)-1-(3,5-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)	1.79	6.42	-11.42	2	4	0	56	282.343	2	↓ MOL2 SDF SMILES Flexibase

11802711

Analogs

32107668
32110114
32118706
32118721
32121503

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Popular Name: 2,3,4,5-Tetrahydro-1,4-benzoxazepine hydrochloride 2,3,4,5-Tetrahydro-1,4-benzoxaze…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4100	0.69	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4100	0.69	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4100	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	4100	0.69	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	4100	0.69	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	4100	0.69	Binding ≤ 10μM

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)	1.37	3.34	-40.22	2	2	1	26	150.201	0	↓ MOL2 SDF SMILES Flexibase

11802714

Analogs

32131086
32230264
32230283
34820647
34820649

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine 5-methyl-2,3,4,5-tetrahydro-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)	1.93	3.93	-38.72	2	2	1	26	164.228	0	↓ MOL2 SDF SMILES Flexibase

11802716

Analogs

32131086
32230264
32230283
34820647
34820649

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine 5-methyl-2,3,4,5-tetrahydro-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)	1.93	3.93	-38.68	2	2	1	26	164.228	0	↓ MOL2 SDF SMILES Flexibase

11802717

Analogs

42894791
42894794
42895504
42895507
42896032

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-ethyl-2,3,4,5-tetrahydro-…

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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)	1.53	4.64	-38.2	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11802718

Analogs

42894791
42894794
42895504
42895507
42896032

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-ethyl-2,3,4,5-tetrahydro-…

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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)	1.53	4.63	-38.13	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11802720

Analogs

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Popular Name: (5R)-5-cyclopropyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-cyclopropyl-2,3,4,5-tetra…

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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	-0.79	-34.26	2	2	1	26	190.266	1	↓ MOL2 SDF SMILES Flexibase

11802721

Analogs

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Popular Name: (5S)-5-cyclopropyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-cyclopropyl-2,3,4,5-tetra…

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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	-0.78	-34.21	2	2	1	26	190.266	1	↓ MOL2 SDF SMILES Flexibase

11802723

Analogs

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Popular Name: (5S)-5-isopropyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-isopropyl-2,3,4,5-tetrahy…

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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)	2.67	0.31	-34.03	2	2	1	26	192.282	1	↓ MOL2 SDF SMILES Flexibase

11802727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-isopropyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-isopropyl-2,3,4,5-tetrahy…

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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)	2.67	0.32	-34.12	2	2	1	26	192.282	1	↓ MOL2 SDF SMILES Flexibase

11802729

Analogs

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Popular Name: (5S)-5-cyclohexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-cyclohexyl-2,3,4,5-tetrah…

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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)	3.84	-0.2	-35.96	2	2	1	26	232.347	1	↓ MOL2 SDF SMILES Flexibase

11802731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-cyclohexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-cyclohexyl-2,3,4,5-tetrah…

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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)	3.84	-0.17	-36.05	2	2	1	26	232.347	1	↓ MOL2 SDF SMILES Flexibase

11802732

Analogs

34820710
34820712
34821253
34821255

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-phenyl-2,3,4,5-tetrahydro…

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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)	3.15	-0.14	-35.85	2	2	1	26	226.299	1	↓ MOL2 SDF SMILES Flexibase

11802734

Analogs

34820710
34820712
34821253
34821255

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-phenyl-2,3,4,5-tetrahydro…

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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)	3.15	-0.15	-35.8	2	2	1	26	226.299	1	↓ MOL2 SDF SMILES Flexibase

11802736

Analogs

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Popular Name: (5S)-5-(o-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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)	3.55	0.19	-35.59	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802738

Analogs

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Popular Name: (5R)-5-(o-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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)	3.55	0.24	-35.67	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802740

Analogs

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Popular Name: (5S)-5-(m-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(m-tolyl)-2,3,4,5-tetrahy…

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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)	3.57	0.18	-35.88	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(m-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(m-tolyl)-2,3,4,5-tetrahy…

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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)	3.57	0.18	-35.81	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(p-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(p-tolyl)-2,3,4,5-tetrahy…

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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)	3.59	0.18	-35.87	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(p-tolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(p-tolyl)-2,3,4,5-tetrahy…

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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)	3.59	0.17	-35.88	2	2	1	26	240.326	1	↓ MOL2 SDF SMILES Flexibase

11802748

Analogs

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Popular Name: (5R)-5-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(2-fluorophenyl)-2,3,4,5-…

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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	0.6	-36.84	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802750

Analogs

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Popular Name: (5S)-5-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(2-fluorophenyl)-2,3,4,5-…

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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	0.59	-37.12	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802751

Analogs

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Popular Name: (5S)-5-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(3-fluorophenyl)-2,3,4,5-…

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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)	3.28	0.59	-39.1	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802753

Analogs

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Popular Name: (5R)-5-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(3-fluorophenyl)-2,3,4,5-…

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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)	3.28	0.59	-39	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802755

Analogs

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Popular Name: (5S)-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(4-fluorophenyl)-2,3,4,5-…

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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)	3.31	0.6	-40.9	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802756

Analogs

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Popular Name: (5R)-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(4-fluorophenyl)-2,3,4,5-…

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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)	3.31	0.6	-40.9	2	2	1	26	244.289	1	↓ MOL2 SDF SMILES Flexibase

11802758

Analogs

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Popular Name: (5R)-5-(2-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(2-chlorophenyl)-2,3,4,5-…

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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	-0.21	-35.96	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802760

Analogs

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Popular Name: (5S)-5-(2-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(2-chlorophenyl)-2,3,4,5-…

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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	-0.21	-36.21	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802762

Analogs

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Popular Name: (5S)-5-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(3-chlorophenyl)-2,3,4,5-…

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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)	3.80	-0.29	-38.29	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802763

Analogs

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Popular Name: (5R)-5-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(3-chlorophenyl)-2,3,4,5-…

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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)	3.80	-0.29	-38.17	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802765

Analogs

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Popular Name: (5S)-5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(4-chlorophenyl)-2,3,4,5-…

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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)	3.82	-0.29	-40	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(4-chlorophenyl)-2,3,4,5-…

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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)	3.82	-0.28	-40.04	2	2	1	26	260.744	1	↓ MOL2 SDF SMILES Flexibase

11802768

Analogs

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Popular Name: (5S)-5-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(2-methoxyphenyl)-2,3,4,5…

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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)	3.15	0.13	-34.82	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11802770

Analogs

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Popular Name: (5R)-5-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(2-methoxyphenyl)-2,3,4,5…

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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)	3.15	0.17	-34.96	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11802773

Analogs

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Popular Name: (5S)-5-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(3-methoxyphenyl)-2,3,4,5…

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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)	3.18	-0.13	-37.28	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11802774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(3-methoxyphenyl)-2,3,4,5…

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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)	3.18	-0.13	-37.31	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11802776

Analogs

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Popular Name: (5S)-5-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5S)-5-(4-methoxyphenyl)-2,3,4,5…

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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)	3.20	-0.12	-38.9	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11802778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (5R)-5-(4-methoxyphenyl)-2,3,4,5…

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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)	3.20	-0.13	-38.88	2	3	1	35	256.325	2	↓ MOL2 SDF SMILES Flexibase

11812805

Analogs

12149329
12149330

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Popular Name: 2-[[(2R)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3-methoxy-phenol 2-[[(2R)-2,7-dimethyl-3,5-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)	3.75	0.26	-30.18	2	4	1	43	314.405	3	↓ MOL2 SDF SMILES Flexibase

11812806

Analogs

12149329
12149330

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Popular Name: 2-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3-methoxy-phenol 2-[[(2S)-2,7-dimethyl-3,5-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)	3.75	0.06	-30.43	2	4	1	43	314.405	3	↓ MOL2 SDF SMILES Flexibase

11813094

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-[[(3R)-1-methyl-3-piperidyl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2 1-[7-(3-chlorophenyl)-9-[[(3R)-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)	5.34	0.97	-49.03	1	5	1	43	512.095	6	↓ MOL2 SDF SMILES Flexibase

11813097

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-[[(3S)-1-methyl-3-piperidyl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2 1-[7-(3-chlorophenyl)-9-[[(3S)-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)	5.34	0.95	-45.31	1	5	1	43	512.095	6	↓ MOL2 SDF SMILES Flexibase

11813187

Analogs

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Popular Name: 3-(2-methoxyphenyl)-1-[7-(o-tolyl)-9-[(3R)-tetrahydrofuran-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin- 3-(2-methoxyphenyl)-1-[7-(o-toly…

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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)	5.33	0.47	-13.52	0	6	0	57	487.596	7	↓ MOL2 SDF SMILES Flexibase

11813190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-1-[7-(o-tolyl)-9-[(3S)-tetrahydrofuran-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin- 3-(2-methoxyphenyl)-1-[7-(o-toly…

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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)	5.33	0.52	-13	0	6	0	57	487.596	7	↓ MOL2 SDF SMILES Flexibase

11813235

Analogs

11813237
39372104
39372105

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(2S)-7-methyl-2-(3-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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	-3.32	-43.94	2	6	1	61	403.524	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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