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ZINC Item

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11978384

Analogs

55042674

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[[4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-p [(2R)-1-[[4-[(2-chloro-4,5-dimet…

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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	-1.07	-105.12	3	6	2	57	463.018	7	↓ MOL2 SDF SMILES Flexibase

11996144

Analogs

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Popular Name: 1-[[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(2,4,6-trimethoxyphenyl)m…

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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)	1.84	-0.93	-94.35	3	7	2	66	444.572	7	↓ MOL2 SDF SMILES Flexibase

11997777

Analogs

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Popular Name: 1-[[4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin- 1-[[4-[(4-methoxy-2,5-dimethyl-p…

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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)	2.63	-0.99	-104.78	3	5	2	48	412.574	5	↓ MOL2 SDF SMILES Flexibase

55042255

Analogs

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Popular Name: (3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pi (3R)-1-[[4-[(2,5-dimethoxyphenyl…

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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)	3.71	11.31	-45.33	1	7	1	56	496.672	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	9.09	-11.32	0	7	0	54	495.664	9	↓ MOL2 SDF SMILES Flexibase

55042256

Analogs

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Popular Name: (3S)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pi (3S)-1-[[4-[(2,5-dimethoxyphenyl…

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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)	3.71	11.28	-45.85	1	7	1	56	496.672	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	9.05	-11.42	0	7	0	54	495.664	9	↓ MOL2 SDF SMILES Flexibase

55042546

Analogs

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Popular Name: 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(2,5-dimethylphenyl)methy…

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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)	2.64	8.66	-43.63	2	4	1	37	381.54	4	↓ MOL2 SDF SMILES Flexibase

55042551

Analogs

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Popular Name: [(2R)-1-[[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-piperidyl]metha [(2R)-1-[[4-[(2-methoxyphenyl)me…

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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)	3.06	7.45	-36.92	2	5	1	46	397.539	6	↓ MOL2 SDF SMILES Flexibase

55042674

Analogs

11978384

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[[4-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-p [(2R)-1-[[4-[(2-chloro-4,5-dimet…

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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	7.82	-38.59	2	6	1	56	462.01	7	↓ MOL2 SDF SMILES Flexibase

55052806

Analogs

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Popular Name: 1-[[4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(2,4,5-trimethylphenyl)me…

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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)	3.02	9.21	-43.65	2	4	1	37	395.567	4	↓ MOL2 SDF SMILES Flexibase

55072511

Analogs

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Popular Name: methyl 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)	4.00	11.33	-46.39	1	7	1	62	490.02	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	11.4	-37.99	1	7	1	62	490.02	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.31	-12.11	0	7	0	60	489.012	8	↓ MOL2 SDF SMILES Flexibase

55072566

Analogs

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Popular Name: 1-[[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(2,3,4-trimethoxyphenyl)m…

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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)	1.64	6.65	-46.7	2	7	1	65	443.564	7	↓ MOL2 SDF SMILES Flexibase

55073724

Analogs

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Popular Name: 1-[[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(3-fluorophenyl)methyl]-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)	1.96	7.49	-43.34	2	4	1	37	371.476	4	↓ MOL2 SDF SMILES Flexibase

55088608

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[[4-[(3-fluoro-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]meth (3R)-N,N-diethyl-1-[[4-[(3-fluor…

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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	11.89	-49.53	1	6	1	46	484.636	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	9.68	-12.68	0	6	0	45	483.628	8	↓ MOL2 SDF SMILES Flexibase

55088611

Analogs

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Popular Name: (3S)-N,N-diethyl-1-[[4-[(3-fluoro-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]meth (3S)-N,N-diethyl-1-[[4-[(3-fluor…

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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	11.9	-49.92	1	6	1	46	484.636	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	9.68	-12.67	0	6	0	45	483.628	8	↓ MOL2 SDF SMILES Flexibase

55089198

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]meth (3R)-N,N-diethyl-1-[[4-[[4-(2-hy…

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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)	3.09	9.65	-47.94	2	7	1	67	496.672	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.44	-13.86	1	7	0	65	495.664	10	↓ MOL2 SDF SMILES Flexibase

55089201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]meth (3S)-N,N-diethyl-1-[[4-[[4-(2-hy…

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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)	3.09	9.64	-49.44	2	7	1	67	496.672	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.37	-13.64	1	7	0	65	495.664	10	↓ MOL2 SDF SMILES Flexibase

55089286

Analogs

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Popular Name: (3R)-1-[[4-[(2,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pi (3R)-1-[[4-[(2,4-dimethoxyphenyl…

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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)	3.71	11.33	-45.3	1	7	1	56	496.672	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	9.07	-11.92	0	7	0	54	495.664	9	↓ MOL2 SDF SMILES Flexibase

55089288

Analogs

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Popular Name: (3S)-1-[[4-[(2,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pi (3S)-1-[[4-[(2,4-dimethoxyphenyl…

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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)	3.71	11.21	-45.94	1	7	1	56	496.672	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	8.94	-11.98	0	7	0	54	495.664	9	↓ MOL2 SDF SMILES Flexibase

55090197

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]met (3R)-N,N-diethyl-1-[[4-[(3-hydro…

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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)	3.00	9.67	-48.49	2	7	1	67	482.645	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.44	-12.71	1	7	0	65	481.637	8	↓ MOL2 SDF SMILES Flexibase

55090207

Analogs

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Popular Name: (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]met (3S)-N,N-diethyl-1-[[4-[(3-hydro…

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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)	3.00	9.66	-48.92	2	7	1	67	482.645	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.44	-12.75	1	7	0	65	481.637	8	↓ MOL2 SDF SMILES Flexibase

55090852

Analogs

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Popular Name: 1-[[4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(3-methoxyphenyl)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)	1.85	6.72	-43.33	2	5	1	46	383.512	5	↓ MOL2 SDF SMILES Flexibase

55108238

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[[4-[(3-hydroxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperid (3R)-N,N-diethyl-1-[[4-[(3-hydro…

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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)	3.16	9.68	-45.4	2	6	1	57	452.619	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.45	-11.02	1	6	0	56	451.611	7	↓ MOL2 SDF SMILES Flexibase

55108240

Analogs

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Popular Name: (3S)-N,N-diethyl-1-[[4-[(3-hydroxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperid (3S)-N,N-diethyl-1-[[4-[(3-hydro…

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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)	3.16	9.67	-46.66	2	6	1	57	452.619	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.45	-11.05	1	6	0	56	451.611	7	↓ MOL2 SDF SMILES Flexibase

55568684

Analogs

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Popular Name: 1-[[4-[[4-(diethylamino)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[[4-(diethylamino)phenyl]m…

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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	9.82	-98.54	3	5	0	42	425.617	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	11.94	-43.84	4	5	0	43	426.625	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.73	-43.13	2	5	1	40	424.609	7	↓ MOL2 SDF SMILES Flexibase

55575416

Analogs

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Popular Name: [(2R)-1-[[4-[(2-fluoro-5-methoxy-phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-piper [(2R)-1-[[4-[(2-fluoro-5-methoxy…

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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	7.44	-36.21	2	5	1	46	415.529	6	↓ MOL2 SDF SMILES Flexibase

55575668

Analogs

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Popular Name: 4-[[7-[[(3S)-3-(methoxymethyl)-1-piperidyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-N,N- 4-[[7-[[(3S)-3-(methoxymethyl)-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)	3.65	10.87	-43.09	1	5	1	29	424.609	7	↓ MOL2 SDF SMILES Flexibase

55575923

Analogs

11969786

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Popular Name: [(2R)-1-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-piperidy [(2R)-1-[[4-[(4-methylsulfanylph…

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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)	3.49	9.09	-39.05	2	4	1	37	413.607	6	↓ MOL2 SDF SMILES Flexibase

55576086

Analogs

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Popular Name: (3S)-1-[(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-3-carboxamide (3S)-1-[(4-benzyl-3,5-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)	2.29	7.39	-43.65	3	5	1	60	380.512	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	5.16	-9.69	2	5	0	59	379.504	5	↓ MOL2 SDF SMILES Flexibase

55576236

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Popular Name: 1-[[4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol 1-[[4-[(3,4-dimethylphenyl)methy…

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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)	2.64	8.65	-43.05	2	4	1	37	381.54	4	↓ MOL2 SDF SMILES Flexibase

55576483

Analogs

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Popular Name: (3R)-1-[[4-[(4-acetamidophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pipe (3R)-1-[[4-[(4-acetamidophenyl)m…

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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)	2.88	11.44	-48.67	2	7	1	66	493.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	9.22	-16.75	1	7	0	65	492.664	8	↓ MOL2 SDF SMILES Flexibase

55576485

Analogs

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Popular Name: (3S)-1-[[4-[(4-acetamidophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethyl-pipe (3S)-1-[[4-[(4-acetamidophenyl)m…

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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)	2.88	11.39	-52.29	2	7	1	66	493.672	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	9.16	-16.03	1	7	0	65	492.664	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46562
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 = 46562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46562&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": "46562"        

    });
</script>

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