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ZINC Item

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69703106

Analogs

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Popular Name: N-[(1R)-3-methoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]propyl]acetamide N-[(1R)-3-methoxy-1-[(2S)-2-[(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)	0.40	6.01	-19.06	1	7	0	76	336.436	7	↓ MOL2 SDF SMILES Flexibase

69703108

Analogs

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Popular Name: N-[(1R)-3-methoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]propyl]acetamide N-[(1R)-3-methoxy-1-[(2R)-2-[(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)	0.40	6	-18.55	1	7	0	76	336.436	7	↓ MOL2 SDF SMILES Flexibase

69703111

Analogs

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Popular Name: N-[(1S)-3-methoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]propyl]acetamide N-[(1S)-3-methoxy-1-[(2S)-2-[(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)	0.40	5.94	-16.84	1	7	0	76	336.436	7	↓ MOL2 SDF SMILES Flexibase

69703113

Analogs

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Popular Name: N-[(1S)-3-methoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]propyl]acetamide N-[(1S)-3-methoxy-1-[(2R)-2-[(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)	0.40	5.96	-16.42	1	7	0	76	336.436	7	↓ MOL2 SDF SMILES Flexibase

69740202

Analogs

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Popular Name: (2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]propan-1-one (2S)-2-methylsulfonyl-1-[(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)	0.40	3.83	-23.1	0	6	0	72	299.396	4	↓ MOL2 SDF SMILES Flexibase

69740203

Analogs

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Popular Name: (2R)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]propan-1-one (2R)-2-methylsulfonyl-1-[(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)	0.40	4.01	-22.11	0	6	0	72	299.396	4	↓ MOL2 SDF SMILES Flexibase

69740204

Analogs

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Popular Name: (2S)-2-methylsulfonyl-1-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]propan-1-one (2S)-2-methylsulfonyl-1-[(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)	0.40	3.8	-23.73	0	6	0	72	299.396	4	↓ MOL2 SDF SMILES Flexibase

69740205

Analogs

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Popular Name: (2R)-2-methylsulfonyl-1-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]propan-1-one (2R)-2-methylsulfonyl-1-[(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)	0.40	3.97	-22.77	0	6	0	72	299.396	4	↓ MOL2 SDF SMILES Flexibase

69759936

Analogs

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Popular Name: (2S)-2-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]piperidine (2S)-2-[(4-chloro-3-nitro-pyrazo…

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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)	1.75	6.73	-43.45	2	6	1	80	245.69	3	↓ MOL2 SDF SMILES Flexibase

69759937

Analogs

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Popular Name: (2R)-2-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]piperidine (2R)-2-[(4-chloro-3-nitro-pyrazo…

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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)	1.75	6.5	-50.83	2	6	1	80	245.69	3	↓ MOL2 SDF SMILES Flexibase

69760453

Analogs

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Popular Name: (2S)-2-[(4-methyl-3-nitro-pyrazol-1-yl)methyl]piperidine (2S)-2-[(4-methyl-3-nitro-pyrazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	6.83	-40.97	2	6	1	80	225.272	3	↓ MOL2 SDF SMILES Flexibase

69760454

Analogs

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Popular Name: (2R)-2-[(4-methyl-3-nitro-pyrazol-1-yl)methyl]piperidine (2R)-2-[(4-methyl-3-nitro-pyrazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	6.61	-49.47	2	6	1	80	225.272	3	↓ MOL2 SDF SMILES Flexibase

69771456

Analogs

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Popular Name: (2R)-1-(3-methylsulfonylpropyl)-2-(pyrazol-1-ylmethyl)piperidine (2R)-1-(3-methylsulfonylpropyl)-…

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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)	0.98	5.82	-45.25	1	5	1	56	286.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.15	-16.58	0	5	0	55	285.413	6	↓ MOL2 SDF SMILES Flexibase

69771460

Analogs

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Popular Name: (2S)-1-(3-methylsulfonylpropyl)-2-(pyrazol-1-ylmethyl)piperidine (2S)-1-(3-methylsulfonylpropyl)-…

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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)	0.98	5.26	-50.71	1	5	1	56	286.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.12	-15.48	0	5	0	55	285.413	6	↓ MOL2 SDF SMILES Flexibase

69771462

Analogs

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Popular Name: (2R)-1-(2-methylallyl)-2-(pyrazol-1-ylmethyl)piperidine (2R)-1-(2-methylallyl)-2-(pyrazo…

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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)	2.50	8.05	-30.82	1	3	1	22	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.75	-5.14	0	3	0	21	219.332	4	↓ MOL2 SDF SMILES Flexibase

69771463

Analogs

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Popular Name: (2S)-1-(2-methylallyl)-2-(pyrazol-1-ylmethyl)piperidine (2S)-1-(2-methylallyl)-2-(pyrazo…

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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)	2.50	8.13	-34.45	1	3	1	22	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6	-4.61	0	3	0	21	219.332	4	↓ MOL2 SDF SMILES Flexibase

69901029

Analogs

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Popular Name: 3-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-1-piperidyl]-N,N-dimethyl-propane-1-sulfonamide 3-[(2S)-2-[(3,5-dimethylpyrazol-…

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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)	1.43	6.45	-50.23	1	6	1	60	343.517	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.28	-13.57	0	6	0	58	342.509	7	↓ MOL2 SDF SMILES Flexibase

69901031

Analogs

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Popular Name: 3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-1-piperidyl]-N,N-dimethyl-propane-1-sulfonamide 3-[(2R)-2-[(3,5-dimethylpyrazol-…

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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)	1.43	6.81	-53.64	1	6	1	60	343.517	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.66	-14.96	0	6	0	58	342.509	7	↓ MOL2 SDF SMILES Flexibase

69925562

Analogs

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Popular Name: (2S)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-1-piperidyl]-N-(3-methoxypropyl)propanamide (2S)-2-[(2S)-2-[(3,5-dimethylpyr…

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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)	1.45	6.14	-43.26	2	6	1	61	337.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.98	-12.75	1	6	0	59	336.48	8	↓ MOL2 SDF SMILES Flexibase

69925565

Analogs

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Popular Name: (2S)-2-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-1-piperidyl]-N-(3-methoxypropyl)propanamide (2S)-2-[(2R)-2-[(3,5-dimethylpyr…

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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)	1.45	6.67	-40.4	2	6	1	61	337.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	4.69	-12.5	1	6	0	59	336.48	8	↓ MOL2 SDF SMILES Flexibase

69948618

Analogs

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Popular Name: 2-ethoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]ethanone 2-ethoxy-1-[(2R)-2-[(4-methylpyr…

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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)	1.37	7.01	-10.7	0	5	0	47	265.357	5	↓ MOL2 SDF SMILES Flexibase

69948619

Analogs

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Popular Name: 2-ethoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]ethanone 2-ethoxy-1-[(2S)-2-[(4-methylpyr…

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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)	1.37	7.01	-11.23	0	5	0	47	265.357	5	↓ MOL2 SDF SMILES Flexibase

69952079

Analogs

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Popular Name: 4-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]butanenitrile 4-[(2S)-2-(pyrazol-1-ylmethyl)-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)	1.04	8.19	-50.29	1	4	1	46	233.339	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.01	-10.53	0	4	0	45	232.331	5	↓ MOL2 SDF SMILES Flexibase

69952080

Analogs

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Popular Name: 4-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]butanenitrile 4-[(2R)-2-(pyrazol-1-ylmethyl)-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)	1.04	8.8	-43.46	1	4	1	46	233.339	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	7.12	-10.08	0	4	0	45	232.331	5	↓ MOL2 SDF SMILES Flexibase

69969292

Analogs

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Popular Name: N,N-dimethyl-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propane-1-sulfonamide N,N-dimethyl-3-[(2S)-2-[(4-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)	1.36	6.43	-49.73	1	6	1	60	329.49	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.25	-12.99	0	6	0	58	328.482	7	↓ MOL2 SDF SMILES Flexibase

69969294

Analogs

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Popular Name: N,N-dimethyl-3-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propane-1-sulfonamide N,N-dimethyl-3-[(2R)-2-[(4-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)	1.36	7.03	-44.06	1	6	1	60	329.49	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.36	-13.76	0	6	0	58	328.482	7	↓ MOL2 SDF SMILES Flexibase

69969625

Analogs

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Popular Name: 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]-2-propoxy-ethanone 1-[(2R)-2-[(4-methylpyrazol-1-yl…

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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)	1.87	7.81	-10.48	0	5	0	47	279.384	6	↓ MOL2 SDF SMILES Flexibase

69969628

Analogs

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Popular Name: 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]-2-propoxy-ethanone 1-[(2S)-2-[(4-methylpyrazol-1-yl…

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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)	1.87	7.81	-11.02	0	5	0	47	279.384	6	↓ MOL2 SDF SMILES Flexibase

69969945

Analogs

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Popular Name: 3-ethoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propan-1-one 3-ethoxy-1-[(2R)-2-[(4-methylpyr…

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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	6.88	-7.54	0	5	0	47	279.384	6	↓ MOL2 SDF SMILES Flexibase

69969949

Analogs

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Popular Name: 3-ethoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propan-1-one 3-ethoxy-1-[(2S)-2-[(4-methylpyr…

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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	6.85	-7.9	0	5	0	47	279.384	6	↓ MOL2 SDF SMILES Flexibase

69976767

Analogs

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Popular Name: 1-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]-3-(2,2,2-trifluoroethoxy)propan-1-one 1-[(2S)-2-(pyrazol-1-ylmethyl)-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)	1.81	6.63	-9.11	0	5	0	47	319.327	7	↓ MOL2 SDF SMILES Flexibase

69976771

Analogs

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Popular Name: 1-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]-3-(2,2,2-trifluoroethoxy)propan-1-one 1-[(2R)-2-(pyrazol-1-ylmethyl)-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)	1.81	6.65	-8.68	0	5	0	47	319.327	7	↓ MOL2 SDF SMILES Flexibase

69979512

Analogs

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Popular Name: 2-but-3-enoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]ethanone 2-but-3-enoxy-1-[(2S)-2-[(4-meth…

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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)	1.91	8.35	-10.85	0	5	0	47	291.395	7	↓ MOL2 SDF SMILES Flexibase

69979517

Analogs

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Popular Name: 2-but-3-enoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]ethanone 2-but-3-enoxy-1-[(2R)-2-[(4-meth…

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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)	1.91	8.38	-10.45	0	5	0	47	291.395	7	↓ MOL2 SDF SMILES Flexibase

70003997

Analogs

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Popular Name: 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]-2-methylsulfanyl-ethanone 1-[(2S)-2-[(4-methylpyrazol-1-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	7.28	-10.32	0	4	0	38	267.398	4	↓ MOL2 SDF SMILES Flexibase

70003998

Analogs

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Popular Name: 1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]-2-methylsulfanyl-ethanone 1-[(2R)-2-[(4-methylpyrazol-1-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	7.29	-9.77	0	4	0	38	267.398	4	↓ MOL2 SDF SMILES Flexibase

70003999

Analogs

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Popular Name: 3-isobutoxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propan-1-one 3-isobutoxy-1-[(2S)-2-[(4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	8.35	-7.57	0	5	0	47	307.438	7	↓ MOL2 SDF SMILES Flexibase

70004000

Analogs

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Popular Name: 3-isobutoxy-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]-1-piperidyl]propan-1-one 3-isobutoxy-1-[(2R)-2-[(4-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	8.35	-7.17	0	5	0	47	307.438	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 408018
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 = 408018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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