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ZINC Item

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62463179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloro-4-methoxy-phenyl)-3-[3-(4-methyl-1-piperidyl)propyl]urea 1-(2-chloro-4-methoxy-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)	3.56	7.36	-42.66	3	5	1	55	340.875	6	↓ MOL2 SDF SMILES Flexibase

24571051

Analogs

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Popular Name: 3-(4-cyanophenyl)-1-[3-[(2R)-2-methyl-1-piperidyl]propyl]urea 3-(4-cyanophenyl)-1-[3-[(2R)-2-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)	2.74	7.71	-45.48	3	5	1	69	301.414	5	↓ MOL2 SDF SMILES Flexibase

24571053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-cyanophenyl)-1-[3-[(2S)-2-methyl-1-piperidyl]propyl]urea 3-(4-cyanophenyl)-1-[3-[(2S)-2-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)	2.74	7.71	-45.48	3	5	1	69	301.414	5	↓ MOL2 SDF SMILES Flexibase

56741063

Analogs

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Popular Name: N,N-diallyl-4-[[(2S)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N,N-diallyl-4-[[(2S)-2-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)	3.38	10.45	-46.72	3	6	1	66	399.559	10	↓ MOL2 SDF SMILES Flexibase

56741064

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diallyl-4-[[(2R)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N,N-diallyl-4-[[(2R)-2-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)	3.38	10.44	-46.72	3	6	1	66	399.559	10	↓ MOL2 SDF SMILES Flexibase

56741077

Analogs

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Popular Name: 1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-[(2S)-2-methyl-3-(1-piperidyl)propyl]urea 1-[3-fluoro-4-(2-methoxyethoxy)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)	3.17	7.17	-48.93	3	6	1	64	368.473	9	↓ MOL2 SDF SMILES Flexibase

56741078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-[(2R)-2-methyl-3-(1-piperidyl)propyl]urea 1-[3-fluoro-4-(2-methoxyethoxy)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)	3.17	7.17	-49.32	3	6	1	64	368.473	9	↓ MOL2 SDF SMILES Flexibase

56741079

Analogs

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Popular Name: N,N-dimethyl-2-[5-methyl-2-[[(2R)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]phenoxy]acetamide N,N-dimethyl-2-[5-methyl-2-[[(2R…

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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)	2.47	9.21	-45.31	3	7	1	75	391.536	8	↓ MOL2 SDF SMILES Flexibase

56741080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[5-methyl-2-[[(2S)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]phenoxy]acetamide N,N-dimethyl-2-[5-methyl-2-[[(2S…

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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)	2.47	9.24	-45.5	3	7	1	75	391.536	8	↓ MOL2 SDF SMILES Flexibase

56741081

Analogs

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Popular Name: N,N-diethyl-2-[[(2R)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N,N-diethyl-2-[[(2R)-2-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)	2.80	9.7	-42.86	3	6	1	66	375.537	8	↓ MOL2 SDF SMILES Flexibase

56741082

Analogs

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Popular Name: N,N-diethyl-2-[[(2S)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N,N-diethyl-2-[[(2S)-2-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)	2.80	9.71	-42.23	3	6	1	66	375.537	8	↓ MOL2 SDF SMILES Flexibase

13676517

Analogs

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Popular Name: 1-phenyl-3-[3-(1-piperidyl)propyl]urea 1-phenyl-3-[3-(1-piperidyl)propy…

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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)	2.65	6.89	-42.89	3	4	1	46	262.377	5	↓ MOL2 SDF SMILES Flexibase

14236114

Analogs

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Popular Name: 1-(m-tolyl)-3-[3-(1-piperidyl)propyl]urea 1-(m-tolyl)-3-[3-(1-piperidyl)pr…

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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)	3.08	7.52	-42.86	3	4	1	46	276.404	5	↓ MOL2 SDF SMILES Flexibase

66682108

Analogs

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Popular Name: N-isopropyl-2-methyl-4-[3-(4-methyl-1-piperidyl)propylcarbamoylamino]benzamide N-isopropyl-2-methyl-4-[3-(4-met…

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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)	3.14	8.02	-50.57	4	6	1	75	375.537	7	↓ MOL2 SDF SMILES Flexibase

66684733

Analogs

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Popular Name: N-isopropyl-2-methyl-5-[[(2R)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N-isopropyl-2-methyl-5-[[(2R)-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)	3.37	8.25	-46.82	4	6	1	75	375.537	7	↓ MOL2 SDF SMILES Flexibase

66684735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-methyl-5-[[(2S)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]benzamide N-isopropyl-2-methyl-5-[[(2S)-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)	3.37	8.24	-46.94	4	6	1	75	375.537	7	↓ MOL2 SDF SMILES Flexibase

64547985

Analogs

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Popular Name: 1-(2-chloro-5-methoxy-phenyl)-3-[(2R)-2-methyl-3-(1-piperidyl)propyl]urea 1-(2-chloro-5-methoxy-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)	3.79	7.56	-41.7	3	5	1	55	340.875	6	↓ MOL2 SDF SMILES Flexibase

66955511

Analogs

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Popular Name: 1-[2-[(1S)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-[3-(4-methyl-1-piperidyl)propyl]urea 1-[2-[(1S)-2-cyano-1-methyl-ethy…

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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)	3.10	10.42	-48.09	3	5	1	69	375.562	8	↓ MOL2 SDF SMILES Flexibase

66955512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-[3-(4-methyl-1-piperidyl)propyl]urea 1-[2-[(1R)-2-cyano-1-methyl-ethy…

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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)	3.10	10.43	-48.01	3	5	1	69	375.562	8	↓ MOL2 SDF SMILES Flexibase

40553791

Analogs

25452420

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(4-sulfamoylphenyl)carbamoylamino]propyl]piperidine-4-carboxamide 1-[3-[(4-sulfamoylphenyl)carbamo…

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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)	-0.05	-1.56	-62.69	7	9	1	149	384.482	7	↓ MOL2 SDF SMILES Flexibase

70007169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-[[2-(dimethylamino)phenyl]carbamoylamino]propyl]piperidine-3-carboxamide (3S)-1-[3-[[2-(dimethylamino)phe…

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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)	1.30	4.57	-49.63	5	7	1	92	348.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.04	-97.13	6	7	2	93	349.479	7	↓ MOL2 SDF SMILES Flexibase

70007171

Analogs

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Popular Name: (3R)-1-[3-[[2-(dimethylamino)phenyl]carbamoylamino]propyl]piperidine-3-carboxamide (3R)-1-[3-[[2-(dimethylamino)phe…

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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)	1.30	4.57	-49.63	5	7	1	92	348.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.04	-97.24	6	7	2	93	349.479	7	↓ MOL2 SDF SMILES Flexibase

67487028

Analogs

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Popular Name: 1-(2,4-dimethylphenyl)-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(2,4-dimethylphenyl)-3-[(2S)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	5.84	-43.33	4	5	1	66	320.457	5	↓ MOL2 SDF SMILES Flexibase

67487029

Analogs

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Popular Name: 1-(2,4-dimethylphenyl)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(2,4-dimethylphenyl)-3-[(2R)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	5.84	-43.37	4	5	1	66	320.457	5	↓ MOL2 SDF SMILES Flexibase

67487232

Analogs

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Popular Name: 1-(2,6-diisopropylphenyl)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(2,6-diisopropylphenyl)-3-[(2R…

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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	8.06	-42.66	4	5	1	66	376.565	7	↓ MOL2 SDF SMILES Flexibase

67487702

Analogs

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Popular Name: 1-(4-chloro-2-fluoro-phenyl)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(4-chloro-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)	2.75	4.91	-41.94	4	5	1	66	344.838	5	↓ MOL2 SDF SMILES Flexibase

67487832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-3-(2-isopropyl-6-methyl-phenyl)urea 1-[(2S)-2-hydroxy-3-(4-methyl-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)	2.44	7.23	-42.72	4	5	1	66	348.511	6	↓ MOL2 SDF SMILES Flexibase

67487833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-3-(2-isopropyl-6-methyl-phenyl)urea 1-[(2R)-2-hydroxy-3-(4-methyl-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)	2.44	7.19	-42.72	4	5	1	66	348.511	6	↓ MOL2 SDF SMILES Flexibase

67537635

Analogs

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Popular Name: 1-(5-chloro-2-fluoro-phenyl)-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(5-chloro-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)	2.75	4.91	-42.22	4	5	1	66	344.838	5	↓ MOL2 SDF SMILES Flexibase

67538285

Analogs

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Popular Name: 1-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-3-(4-methylsulfanylphenyl)urea 1-[(2R)-2-hydroxy-3-(4-methyl-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	5.26	-44.3	4	5	1	66	338.497	6	↓ MOL2 SDF SMILES Flexibase

67545387

Analogs

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Popular Name: 1-(3-chloro-4-ethoxy-phenyl)-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(3-chloro-4-ethoxy-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)	3.02	5.02	-44.67	4	6	1	75	370.901	7	↓ MOL2 SDF SMILES Flexibase

67545389

Analogs

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Popular Name: 1-(3-chloro-4-ethoxy-phenyl)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(3-chloro-4-ethoxy-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)	3.02	5	-44.76	4	6	1	75	370.901	7	↓ MOL2 SDF SMILES Flexibase

67546704

Analogs

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Popular Name: 1-(4-ethoxy-2-methyl-phenyl)-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(4-ethoxy-2-methyl-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)	2.79	5.39	-44.55	4	6	1	75	350.483	7	↓ MOL2 SDF SMILES Flexibase

67546706

Analogs

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Popular Name: 1-(4-ethoxy-2-methyl-phenyl)-3-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(4-ethoxy-2-methyl-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)	2.79	5.37	-44.56	4	6	1	75	350.483	7	↓ MOL2 SDF SMILES Flexibase

67550916

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52266283

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Popular Name: 1-(2-fluoro-4-isopropoxy-phenyl)-3-[(2S)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]urea 1-(2-fluoro-4-isopropoxy-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)	2.87	5.27	-42.61	4	6	1	75	368.473	7	↓ MOL2 SDF SMILES Flexibase

67576652

Analogs

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Popular Name: N-[3-chloro-4-[[(2R)-2-methyl-3-(1-piperidyl)propyl]carbamoylamino]phenyl]acetamide N-[3-chloro-4-[[(2R)-2-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)	2.95	7.12	-45.68	4	6	1	75	367.901	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101221
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 = 101221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101221&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": "101221"        

    });
</script>

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