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ZINC Item

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52823212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(5-isopropyl-1H-pyrazole-3-carbonyl)-3-piperidyl]methanesulfonamide N-[(3S)-1-(5-isopropyl-1H-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)	0.82	1.33	-15.28	2	7	0	95	314.411	4	↓ MOL2 SDF SMILES Flexibase

52823213

Analogs

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Popular Name: N-[(3R)-1-(5-isopropyl-1H-pyrazole-3-carbonyl)-3-piperidyl]methanesulfonamide N-[(3R)-1-(5-isopropyl-1H-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)	0.82	1.37	-19.38	2	7	0	95	314.411	4	↓ MOL2 SDF SMILES Flexibase

2782432

Analogs

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Popular Name: (4-chloro-1-ethyl-pyrazol-3-yl)-(4-methylpiperidino)methanone (4-chloro-1-ethyl-pyrazol-3-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)	2.19	0.84	-10.53	0	4	0	38	255.749	2	↓ MOL2 SDF SMILES Flexibase

2802090

Analogs

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Popular Name: (4-bromo-1-methyl-pyrazol-3-yl)-[(3S)-3-methylpiperidino]methanone (4-bromo-1-methyl-pyrazol-3-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)	1.95	0.13	-10.69	0	4	0	38	286.173	1	↓ MOL2 SDF SMILES Flexibase

2802091

Analogs

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Popular Name: (4-bromo-1-methyl-pyrazol-3-yl)-[(3R)-3-methylpiperidino]methanone (4-bromo-1-methyl-pyrazol-3-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)	1.95	-0.05	-10.65	0	4	0	38	286.173	1	↓ MOL2 SDF SMILES Flexibase

62775012

Analogs

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Popular Name: [4-(methylamino)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [4-(methylamino)-1-piperidyl]-(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)	0.17	2.43	-47.09	3	5	1	66	209.273	2	↓ MOL2 SDF SMILES Flexibase

62775013

Analogs

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Popular Name: [4-(ethylamino)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [4-(ethylamino)-1-piperidyl]-(1H…

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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)	0.55	3.24	-45.93	3	5	1	66	223.3	3	↓ MOL2 SDF SMILES Flexibase

62775014

Analogs

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Popular Name: [4-(propylamino)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [4-(propylamino)-1-piperidyl]-(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)	1.05	4.04	-46.72	3	5	1	66	237.327	4	↓ MOL2 SDF SMILES Flexibase

62778143

Analogs

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Popular Name: [4-(aminomethyl)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [4-(aminomethyl)-1-piperidyl]-(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)	-0.43	1.49	-53.83	4	5	1	77	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778144

Analogs

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Popular Name: [(3R)-3-(aminomethyl)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R)-3-(aminomethyl)-1-piperidy…

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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)	-0.43	1.47	-46.84	4	5	1	77	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778145

Analogs

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Popular Name: [(3S)-3-(aminomethyl)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S)-3-(aminomethyl)-1-piperidy…

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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)	-0.43	1.44	-46.8	4	5	1	77	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778146

Analogs

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Popular Name: [(2R)-2-(aminomethyl)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2R)-2-(aminomethyl)-1-piperidy…

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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)	-0.30	1.39	-41.71	4	5	1	77	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(aminomethyl)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2S)-2-(aminomethyl)-1-piperidy…

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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)	-0.30	1.39	-41.74	4	5	1	77	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(methylamino)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R)-3-(methylamino)-1-piperidy…

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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)	0.17	2.41	-43.09	3	5	1	66	209.273	2	↓ MOL2 SDF SMILES Flexibase

62778164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(methylamino)-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S)-3-(methylamino)-1-piperidy…

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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)	0.17	2.38	-43.1	3	5	1	66	209.273	2	↓ MOL2 SDF SMILES Flexibase

62779772

Analogs

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Popular Name: (3S)-1-(1H-pyrazole-3-carbonyl)-3-[(sulfamoylamino)methyl]piperidine (3S)-1-(1H-pyrazole-3-carbonyl)-…

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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)	-0.69	-2.35	-19.81	4	8	0	121	287.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.69	-2.72	-51.26	3	8	-1	123	286.337	4	↓ MOL2 SDF SMILES Flexibase

62810979

Analogs

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Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-(dimethylamino)-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[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)	-0.17	2.53	-41.43	4	6	1	79	238.315	2	↓ MOL2 SDF SMILES Flexibase

62811013

Analogs

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Popular Name: ethyl 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)	0.54	3.84	-13.98	3	7	0	101	266.301	4	↓ MOL2 SDF SMILES Flexibase

62811501

Analogs

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Popular Name: N-[1-(4-amino-1H-pyrazole-3-carbonyl)-4-piperidyl]butanamide N-[1-(4-amino-1H-pyrazole-3-carb…

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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)	0.34	1.42	-13.87	4	7	0	104	279.344	4	↓ MOL2 SDF SMILES Flexibase

62811689

Analogs

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Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-[[butyl(methyl)amino]methyl]-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[4-[[b…

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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)	1.65	5.67	-44.46	4	6	1	79	294.423	6	↓ MOL2 SDF SMILES Flexibase

62811690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-[[isopropyl(methyl)amino]methyl]-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[4-[[i…

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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)	0.88	4.64	-41.93	4	6	1	79	280.396	4	↓ MOL2 SDF SMILES Flexibase

62811691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-(dimethylaminomethyl)-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[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)	0.21	3.42	-43.98	4	6	1	79	252.342	3	↓ MOL2 SDF SMILES Flexibase

62811693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-(diethylaminomethyl)-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[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)	0.96	4.8	-40.99	4	6	1	79	280.396	5	↓ MOL2 SDF SMILES Flexibase

62811709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-1H-pyrazol-3-yl)-[4-(diethylamino)-1-piperidyl]methanone (4-amino-1H-pyrazol-3-yl)-[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)	0.58	3.51	-39.07	4	6	1	79	266.369	4	↓ MOL2 SDF SMILES Flexibase

62951467

Analogs

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Popular Name: (4-amino-5-isopropyl-1H-pyrazol-3-yl)-(4-ethyl-4-methyl-1-piperidyl)methanone (4-amino-5-isopropyl-1H-pyrazol-…

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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)	2.58	4.8	-7.16	3	5	0	75	278.4	3	↓ MOL2 SDF SMILES Flexibase

62951476

Analogs

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Popular Name: (4-amino-5-propyl-1H-pyrazol-3-yl)-(4-ethyl-4-methyl-1-piperidyl)methanone (4-amino-5-propyl-1H-pyrazol-3-y…

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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)	2.60	4.99	-7.38	3	5	0	75	278.4	4	↓ MOL2 SDF SMILES Flexibase

62951485

Analogs

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Popular Name: (4-amino-5-methyl-1H-pyrazol-3-yl)-(4-ethyl-4-methyl-1-piperidyl)methanone (4-amino-5-methyl-1H-pyrazol-3-y…

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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)	1.52	3.46	-8.05	3	5	0	75	250.346	2	↓ MOL2 SDF SMILES Flexibase

62951492

Analogs

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Popular Name: (4-amino-5-ethyl-1H-pyrazol-3-yl)-(4-ethyl-4-methyl-1-piperidyl)methanone (4-amino-5-ethyl-1H-pyrazol-3-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)	2.10	4.21	-7.58	3	5	0	75	264.373	3	↓ MOL2 SDF SMILES Flexibase

62951622

Analogs

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Popular Name: (4-amino-5-isopropyl-1H-pyrazol-3-yl)-(4,4-diethyl-1-piperidyl)methanone (4-amino-5-isopropyl-1H-pyrazol-…

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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)	2.92	5.28	-7	3	5	0	75	292.427	4	↓ MOL2 SDF SMILES Flexibase

62951623

Analogs

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Popular Name: (4-amino-5-propyl-1H-pyrazol-3-yl)-(4,4-diethyl-1-piperidyl)methanone (4-amino-5-propyl-1H-pyrazol-3-y…

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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)	2.93	5.47	-7.11	3	5	0	75	292.427	5	↓ MOL2 SDF SMILES Flexibase

62951625

Analogs

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Popular Name: (4-amino-5-methyl-1H-pyrazol-3-yl)-(4,4-diethyl-1-piperidyl)methanone (4-amino-5-methyl-1H-pyrazol-3-y…

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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)	1.86	3.94	-7.86	3	5	0	75	264.373	3	↓ MOL2 SDF SMILES Flexibase

62951627

Analogs

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Popular Name: (4-amino-5-ethyl-1H-pyrazol-3-yl)-(4,4-diethyl-1-piperidyl)methanone (4-amino-5-ethyl-1H-pyrazol-3-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)	2.43	4.69	-7.4	3	5	0	75	278.4	4	↓ MOL2 SDF SMILES Flexibase

55041989

Analogs

44217216
44249952

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methylamino)-1-piperidyl]-(3-propyl-1H-pyrazol-5-yl)methanone [4-(methylamino)-1-piperidyl]-(3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	4.51	-45.93	3	5	1	66	251.354	4	↓ MOL2 SDF SMILES Flexibase

69718886

Analogs

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Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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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)	-0.26	1.14	-47.28	4	5	1	77	209.273	1	↓ MOL2 SDF SMILES Flexibase

69718888

Analogs

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Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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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)	-0.26	1.36	-47.06	4	5	1	77	209.273	1	↓ MOL2 SDF SMILES Flexibase

69718889

Analogs

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Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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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)	-0.26	1.33	-47.01	4	5	1	77	209.273	1	↓ MOL2 SDF SMILES Flexibase

69718891

Analogs

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Popular Name: [(3S,4S)-3-amino-4-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S,4S)-3-amino-4-methyl-1-pipe…

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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)	-0.26	1.11	-47.27	4	5	1	77	209.273	1	↓ MOL2 SDF SMILES Flexibase

65534726

Analogs

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Popular Name: (1-tert-butyl-5-isopropyl-pyrazol-3-yl)-[4-(dimethylamino)-1-piperidyl]methanone (1-tert-butyl-5-isopropyl-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)	2.95	9.17	-41.97	1	5	1	43	321.489	4	↓ MOL2 SDF SMILES Flexibase

69721993

Analogs

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Popular Name: [(2R,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2R,6R)-2-(aminomethyl)-6-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)	0.03	1.77	-44.07	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69721996

Analogs

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Popular Name: [(2R,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2R,6S)-2-(aminomethyl)-6-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)	0.03	1.92	-41.91	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69722000

Analogs

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Popular Name: [(2S,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2S,6R)-2-(aminomethyl)-6-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)	0.03	1.93	-41.82	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69722003

Analogs

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Popular Name: [(2S,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2S,6S)-2-(aminomethyl)-6-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)	0.03	2.46	-33.78	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69725260

Analogs

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Popular Name: [(3R)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R)-3-[(1S)-1-aminoethyl]-1-pi…

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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)	-0.02	2.11	-49.73	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69725263

Analogs

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Popular Name: [(3R)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3R)-3-[(1R)-1-aminoethyl]-1-pi…

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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)	-0.02	2.02	-50.01	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69725270

Analogs

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Popular Name: [(3S)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S)-3-[(1S)-1-aminoethyl]-1-pi…

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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)	-0.02	1.99	-50.06	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69725273

Analogs

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Popular Name: [(3S)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(3S)-3-[(1R)-1-aminoethyl]-1-pi…

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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)	-0.02	2.09	-49.66	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69726252

Analogs

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Popular Name: [(2S,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2S,3R)-2-(aminomethyl)-3-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)	-0.06	2.08	-41.94	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69726256

Analogs

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Popular Name: [(2S,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2S,3S)-2-(aminomethyl)-3-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)	-0.06	2.15	-32.28	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69726257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2R,3R)-2-(aminomethyl)-3-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)	-0.06	2.36	-32.91	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

69726259

Analogs

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Popular Name: [(2R,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(1H-pyrazol-3-yl)methanone [(2R,3S)-2-(aminomethyl)-3-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)	-0.06	2.07	-41.98	4	5	1	77	223.3	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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