ZINC 12

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ZINC Item

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66123708

Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(3S,5Z,9R,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	4.59	13.44	-14.77	2	7	0	96	550.671	8	↓ MOL2 SDF SMILES Flexibase

66123715

Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(1R,3Z,7R,10R)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl- N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	5.54	13.57	-15.85	3	7	0	105	586.704	9	↓ MOL2 SDF SMILES Flexibase

66123917

Analogs

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Popular Name: N-benzyl-N-(2-hydroxyethyl)-2-[(1S,3Z,11R)-11-(1H-indol-3-ylmethyl)-8,13-dioxo-9-oxa-12-azacyclotrid N-benzyl-N-(2-hydroxyethyl)-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)	3.61	11.83	-15.33	3	8	0	112	531.653	8	↓ MOL2 SDF SMILES Flexibase

66124552

Analogs

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Popular Name: N-benzyl-2-[(1R,3E,7S,10S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1R,3E,7S,10S)-7-[(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)	5.39	13.67	-14.62	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66124593

Analogs

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Popular Name: 2-[(1S,3E,7R,11R)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3-en-1-yl] 2-[(1S,3E,7R,11R)-11-benzyl-7-[(…

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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)	5.75	14.73	-16.67	3	7	0	105	600.731	10	↓ MOL2 SDF SMILES Flexibase

66124602

Analogs

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Popular Name: N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3R,5Z,9R,13R)-9-[(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)	4.44	14.1	-13.22	1	7	0	87	550.671	8	↓ MOL2 SDF SMILES Flexibase

66128869

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7S,10R)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7S,10R)-7-[(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)	5.39	15.64	-17.42	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66128999

Analogs

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Popular Name: N-benzyl-2-[(1S,3Z,7R,11R)-11-tert-butyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotrid N-benzyl-2-[(1S,3Z,7R,11R)-11-te…

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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)	5.50	13.06	-15.16	2	7	0	96	566.714	9	↓ MOL2 SDF SMILES Flexibase

66129134

Analogs

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Popular Name: N-benzyl-2-[(1R,3Z,7S,11R)-11-tert-butyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotrid N-benzyl-2-[(1R,3Z,7S,11R)-11-te…

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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)	5.50	12.55	-13.22	2	7	0	96	566.714	9	↓ MOL2 SDF SMILES Flexibase

66129307

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7R,10R)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7R,10R)-7-[(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)	5.39	15.02	-17.55	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66136323

Analogs

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Popular Name: 2-[(1S,3E,7S,11S)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3-en-1-yl] 2-[(1S,3E,7S,11S)-11-benzyl-7-[(…

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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)	5.75	14.38	-15.09	3	7	0	105	600.731	10	↓ MOL2 SDF SMILES Flexibase

66136563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	4.59	12.96	-13.21	2	7	0	96	550.671	8	↓ MOL2 SDF SMILES Flexibase

66136582

Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(1S,3E,7S,11S)-11-tert-butyl-7-[(4-fluorophenyl)methyl]-8,13-di N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	5.64	12.28	-13.42	3	7	0	105	566.714	9	↓ MOL2 SDF SMILES Flexibase

66136689

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7R,11S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-11-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7R,11S)-7-[(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)	5.39	14.61	-16.79	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66138343

Analogs

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Popular Name: N-benzyl-2-[(1R,3E,7R,11S)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1R,3E,7R,11S)-11-be…

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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)	5.60	15.54	-21.86	2	7	0	96	600.731	10	↓ MOL2 SDF SMILES Flexibase

66138961

Analogs

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Popular Name: N-benzyl-2-[(1R,3E,7R,11S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-11-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1R,3E,7R,11S)-7-[(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)	5.39	14.37	-13.59	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66139460

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9S,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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)	4.59	13	-13.97	2	7	0	96	550.671	8	↓ MOL2 SDF SMILES Flexibase

66139698

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7R,11R)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7R,11R)-11-be…

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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)	5.60	16.06	-16.92	2	7	0	96	600.731	10	↓ MOL2 SDF SMILES Flexibase

66139756

Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(1R,3Z,7R,10S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl- N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	5.54	13.38	-14.46	3	7	0	105	586.704	9	↓ MOL2 SDF SMILES Flexibase

66147766

Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(1R,3Z,7S,10R)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl- N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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)	5.54	13.9	-17.76	3	7	0	105	586.704	9	↓ MOL2 SDF SMILES Flexibase

66148173

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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)	4.59	13.08	-14.04	2	7	0	96	550.671	8	↓ MOL2 SDF SMILES Flexibase

66148318

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7R,10S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7R,10S)-7-[(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)	5.39	13.91	-17.99	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66156471

Analogs

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Popular Name: N-benzyl-2-[(1R,3E,7S,11R)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1R,3E,7S,11R)-11-be…

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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)	5.60	15.8	-21.45	2	7	0	96	600.731	10	↓ MOL2 SDF SMILES Flexibase

66156509

Analogs

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Popular Name: N-benzyl-2-[(3S,5Z,9R,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3S,5Z,9R,13S)-9-[(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)	4.44	15.39	-15.47	1	7	0	87	550.671	8	↓ MOL2 SDF SMILES Flexibase

66156971

Analogs

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Popular Name: N-benzyl-2-[(3R,5Z,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3R,5Z,9S,13S)-9-[(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)	4.44	14.7	-13.89	1	7	0	87	550.671	8	↓ MOL2 SDF SMILES Flexibase

66156979

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7S,11S)-7-[(4-fluorophenyl)methyl]-11-methyl-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7S,11S)-7-[(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)	4.14	12.37	-15.53	2	7	0	96	524.633	8	↓ MOL2 SDF SMILES Flexibase

66157385

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(1R,3Z,7R,10S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl- N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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)	5.54	13.96	-15.66	3	7	0	105	586.704	9	↓ MOL2 SDF SMILES Flexibase

66157404

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7R,11S)-7-[(4-fluorophenyl)methyl]-11-methyl-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7R,11S)-7-[(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)	4.14	12.51	-15.26	2	7	0	96	524.633	8	↓ MOL2 SDF SMILES Flexibase

66166550

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7S,11S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-11-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7S,11S)-7-[(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)	5.39	15.47	-16.23	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66166749

Analogs

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Popular Name: N-benzyl-2-[(1S,3Z,7S,11R)-11-tert-butyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotrid N-benzyl-2-[(1S,3Z,7S,11R)-11-te…

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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)	5.50	12.7	-14.15	2	7	0	96	566.714	9	↓ MOL2 SDF SMILES Flexibase

66166868

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(1S,3E,7R,11S)-11-tert-butyl-7-[(4-fluorophenyl)methyl]-8,13-di N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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)	5.64	12.5	-13.42	3	7	0	105	566.714	9	↓ MOL2 SDF SMILES Flexibase

66167274

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7S,10S)-7-[(4-fluorophenyl)methyl]-8,13-dioxo-10-phenyl-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7S,10S)-7-[(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)	5.39	14.5	-17.3	2	7	0	96	586.704	9	↓ MOL2 SDF SMILES Flexibase

66167282

Analogs

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Popular Name: N-benzyl-2-[(1S,3E,7S,11S)-11-benzyl-7-[(4-fluorophenyl)methyl]-8,13-dioxo-9-oxa-12-azacyclotridec-3 N-benzyl-2-[(1S,3E,7S,11S)-11-be…

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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)	5.60	15.79	-15.42	2	7	0	96	600.731	10	↓ MOL2 SDF SMILES Flexibase

49244645

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[(1R,3E)-8,13-dioxo-9-oxa-12-azacyclotridec-3-en-1-yl]acetamide N-[(4-chlorophenyl)methyl]-2-[(1…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SHH-1-E	Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SHH_HUMAN	Q15465	Sonic Hedgehog Protein, Human	10000	0.26	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)	2.73	7.84	-11.49	2	6	0	85	392.883	4	↓ MOL2 SDF SMILES Flexibase

49249661

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[(1S,3E)-8,13-dioxo-9-oxa-12-azacyclotridec-3-en-1-yl]acetamide N-[(4-chlorophenyl)methyl]-2-[(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)	2.73	8.04	-14.8	2	6	0	85	392.883	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471723
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 = 471723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471723&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": "471723"        

    });
</script>

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