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)	3.79	8.4	-41.84	2	3	1	35	349.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.52	-4.98	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

35500869

Analogs

35500868

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-phenyl-methanamine (1R)-1-(7-bromo-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)	3.79	8.29	-42.51	2	3	1	35	349.248	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.41	-5.38	1	3	0	30	348.24	3	↓ MOL2 SDF SMILES Flexibase

35501126

Analogs

35501127

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-phenyl-methanamine (1S)-1-(7-chloro-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)	3.66	8.35	-42.19	2	3	1	35	304.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.5	-4.99	1	3	0	30	303.789	3	↓ MOL2 SDF SMILES Flexibase

35501127

Analogs

35501126

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-phenyl-methanamine (1R)-1-(7-chloro-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)	3.66	8.23	-42.88	2	3	1	35	304.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.38	-5.35	1	3	0	30	303.789	3	↓ MOL2 SDF SMILES Flexibase

19988929

Analogs

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Popular Name: (S)-(2,6-dichlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (S)-(2,6-dichlorophenyl)-(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)	3.94	7	-40.58	3	3	1	46	325.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.85	-6.75	2	3	0	44	324.207	2	↓ MOL2 SDF SMILES Flexibase

19988933

Analogs

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Popular Name: (R)-(2,6-dichlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (R)-(2,6-dichlorophenyl)-(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)	3.94	6.99	-40.78	3	3	1	46	325.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.66	-7.25	2	3	0	44	324.207	2	↓ MOL2 SDF SMILES Flexibase

19993156

Analogs

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Popular Name: (S)-(4-bromo-2-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (S)-(4-bromo-2-fluoro-phenyl)-(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)	3.58	6.92	-63.84	3	3	1	46	353.211	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.56	-9.38	2	3	0	44	352.203	2	↓ MOL2 SDF SMILES Flexibase

19993159

Analogs

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Popular Name: (R)-(4-bromo-2-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (R)-(4-bromo-2-fluoro-phenyl)-(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)	3.58	6.91	-63.29	3	3	1	46	353.211	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.69	-7.57	2	3	0	44	352.203	2	↓ MOL2 SDF SMILES Flexibase

20001032

Analogs

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Popular Name: (S)-(2,3-dichlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (S)-(2,3-dichlorophenyl)-(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)	3.94	6.95	-63.16	3	3	1	46	325.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.74	-8.46	2	3	0	44	324.207	2	↓ MOL2 SDF SMILES Flexibase

20001036

Analogs

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Popular Name: (R)-(2,3-dichlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (R)-(2,3-dichlorophenyl)-(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)	3.94	6.98	-62.46	3	3	1	46	325.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	6.64	-9.84	2	3	0	44	324.207	2	↓ MOL2 SDF SMILES Flexibase

68857330

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-fluorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.60	6.51	-8.92	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857333

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-fluorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.60	6.51	-8.77	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857336

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(m-tolyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.86	7.12	-7.56	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857338

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(m-tolyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.86	7.11	-7.52	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857369

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-chlorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.12	6.96	-8.22	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68857372

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-chlorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.12	6.96	-8.08	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68857381

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(p-tolyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.89	7.11	-7.54	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857383

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(p-tolyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.89	7.12	-7.49	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857392

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-chlorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.07	6.74	-7.87	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68857396

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-chlorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.07	6.74	-7.78	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68857405

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-phenyl-methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.44	6.44	-7.58	1	3	0	39	290.746	2	↓ MOL2 SDF SMILES Flexibase

68857408

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-phenyl-methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.44	6.44	-7.49	1	3	0	39	290.746	2	↓ MOL2 SDF SMILES Flexibase

68857418

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.58	6.51	-8.86	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857420

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.58	6.5	-8.78	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857443

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-fluorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.56	6.5	-8.5	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857447

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-fluorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.56	6.5	-8.39	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68857463

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(o-tolyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.84	6.77	-7.4	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857467

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(o-tolyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	3.84	6.88	-7.4	1	3	0	39	304.773	2	↓ MOL2 SDF SMILES Flexibase

68857484

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.09	6.95	-8.16	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68857488

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-chlorophenyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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)	4.09	6.95	-8.08	1	3	0	39	325.191	2	↓ MOL2 SDF SMILES Flexibase

68862007

Analogs

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Popular Name: (S)-(3-bromo-4-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-(3-bromo-4-fluoro-phenyl)-(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)	3.54	6.56	-10.3	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68862010

Analogs

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Popular Name: (R)-(3-bromo-4-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-(3-bromo-4-fluoro-phenyl)-(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)	3.54	6.55	-9.99	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68866946

Analogs

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Popular Name: (S)-(4-chloro-3-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-(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)	3.41	6.47	-10.38	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68866950

Analogs

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Popular Name: (R)-(4-chloro-3-fluoro-phenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-(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)	3.41	6.47	-10.08	1	3	0	39	308.736	2	↓ MOL2 SDF SMILES Flexibase

68868622

Analogs

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Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylphenyl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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)	3.50	6.89	-7.66	1	3	0	39	284.355	3	↓ MOL2 SDF SMILES Flexibase

68868625

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylphenyl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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)	3.50	6.65	-7.15	1	3	0	39	284.355	3	↓ MOL2 SDF SMILES Flexibase

68869823

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-fluorophenyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.73	6.62	-8.76	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68869828

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-fluorophenyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.73	6.63	-8.61	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68869831

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(m-tolyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.00	7.22	-7.38	1	3	0	39	349.224	2	↓ MOL2 SDF SMILES Flexibase

68869834

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(m-tolyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.00	7.22	-7.32	1	3	0	39	349.224	2	↓ MOL2 SDF SMILES Flexibase

68869868

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-chlorophenyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.25	7.07	-8.06	1	3	0	39	369.642	2	↓ MOL2 SDF SMILES Flexibase

68869871

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-chlorophenyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.25	7.08	-7.95	1	3	0	39	369.642	2	↓ MOL2 SDF SMILES Flexibase

68869881

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(p-tolyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.02	7.23	-7.4	1	3	0	39	349.224	2	↓ MOL2 SDF SMILES Flexibase

68869886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(p-tolyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.02	7.23	-7.39	1	3	0	39	349.224	2	↓ MOL2 SDF SMILES Flexibase

68869899

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-chlorophenyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.20	6.85	-7.73	1	3	0	39	369.642	2	↓ MOL2 SDF SMILES Flexibase

68869903

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-chlorophenyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	4.20	6.85	-7.61	1	3	0	39	369.642	2	↓ MOL2 SDF SMILES Flexibase

68869924

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.71	6.63	-8.74	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68869926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.71	6.62	-8.61	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68869953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-fluorophenyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.69	6.61	-8.27	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

68869956

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-fluorophenyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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)	3.69	6.62	-8.24	1	3	0	39	353.187	2	↓ MOL2 SDF SMILES Flexibase

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