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ZINC Item

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68895280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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)	-0.15	2.8	-40.97	3	4	1	49	209.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.15	4.69	-123.72	4	4	2	50	210.325	5	↓ MOL2 SDF SMILES Flexibase

68895283

Analogs

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Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N'-…

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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)	-0.15	2.93	-40.46	3	4	1	49	209.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.15	4.88	-123.13	4	4	2	50	210.325	5	↓ MOL2 SDF SMILES Flexibase

68895298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N,N'-dimethyl…

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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)	0.76	6.2	-118.31	3	4	2	39	224.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	4.94	-36.03	2	4	1	34	223.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.2	-38.07	2	4	1	38	223.344	6	↓ MOL2 SDF SMILES Flexibase

68895301

Analogs

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Popular Name: (1S)-1-cyclopropyl-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N,N'-dimethyl…

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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)	0.76	6.21	-117.13	3	4	2	39	224.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	5.27	-36.61	2	4	1	34	223.344	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	6.26	-36.32	2	4	1	38	223.344	6	↓ MOL2 SDF SMILES Flexibase

68908926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (1R)-1-cyclopropyl-2-[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)	0.34	3.93	-40.3	2	4	1	42	210.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.57	-7.12	1	4	0	41	209.293	5	↓ MOL2 SDF SMILES Flexibase

68908930

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol (1S)-1-cyclopropyl-2-[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)	0.34	4.16	-40.61	2	4	1	42	210.301	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	1.77	-7.14	1	4	0	41	209.293	5	↓ MOL2 SDF SMILES Flexibase

69074245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1R)-1-cyclopropyl-N-ethyl-N'-me…

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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)	1.14	5.04	-36.7	2	4	1	38	237.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	5.85	-36.5	2	4	1	34	237.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	7.01	-117.92	3	4	2	39	238.379	7	↓ MOL2 SDF SMILES Flexibase

69074249

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-N'-me…

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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)	1.14	5.38	-39.91	2	4	1	38	237.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	6.19	-35.59	2	4	1	34	237.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	7.29	-114.68	3	4	2	39	238.379	7	↓ MOL2 SDF SMILES Flexibase

69074251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-N-propyl-ethane-1,2-diamine (1R)-1-cyclopropyl-N'-methyl-N'-…

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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	5.83	-37.45	2	4	1	38	251.398	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	6.6	-36.82	2	4	1	34	251.398	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	7.77	-119.94	3	4	2	39	252.406	8	↓ MOL2 SDF SMILES Flexibase

69074255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-N-propyl-ethane-1,2-diamine (1S)-1-cyclopropyl-N'-methyl-N'-…

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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	6.05	-39.62	2	4	1	38	251.398	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	6.94	-36.02	2	4	1	34	251.398	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	8.05	-116.57	3	4	2	39	252.406	8	↓ MOL2 SDF SMILES Flexibase

69662079

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(3,5-dimet…

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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)	1.72	5.65	-40.33	3	3	1	45	208.329	5	↓ MOL2 SDF SMILES Flexibase

69662086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(3,5-dimet…

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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)	1.72	5.65	-40.39	3	3	1	45	208.329	5	↓ MOL2 SDF SMILES Flexibase

69662388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1-methylp…

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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)	1.34	5.9	-39.6	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

69662393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1-methylp…

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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)	1.34	5.95	-40.38	2	3	1	34	194.302	5	↓ MOL2 SDF SMILES Flexibase

69663084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(1-ethylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	2.28	7.23	-36.7	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69663087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(1-ethylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	2.28	7.26	-36.88	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69663093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(1-ethylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	2.28	7.32	-37.51	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69663096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(1-ethylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	2.28	7.22	-36.72	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69663588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	1.90	6.4	-37.05	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

69663591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	1.90	6.41	-37.95	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

69663594

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	1.90	6.37	-36.93	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

69663598

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	1.90	6.46	-37.86	2	3	1	34	208.329	5	↓ MOL2 SDF SMILES Flexibase

69663735

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1,3,5-tri…

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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)	1.79	6.8	-39.93	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase

69663736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1,3,5-tri…

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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)	1.79	6.8	-39.92	2	3	1	34	222.356	5	↓ MOL2 SDF SMILES Flexibase

69665666

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1-ethylpy…

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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)	1.72	6.76	-39.52	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase

69665669

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1-ethylpy…

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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)	1.72	6.82	-40.33	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase

69670813

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(3,5-dimet…

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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)	2.25	6.31	-41.01	3	3	1	45	222.356	6	↓ MOL2 SDF SMILES Flexibase

69670817

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(3,5-dimet…

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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)	2.25	6.3	-40.99	3	3	1	45	222.356	6	↓ MOL2 SDF SMILES Flexibase

69670990

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1-methylp…

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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)	1.88	6.49	-40.08	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase

69670994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1-methylp…

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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)	1.88	6.56	-40.91	2	3	1	34	208.329	6	↓ MOL2 SDF SMILES Flexibase

69671500

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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	7.03	-37.25	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69671504

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Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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	6.87	-36.62	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69671507

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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	6.85	-35.54	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69671511

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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	7.07	-38.11	2	3	1	34	222.356	6	↓ MOL2 SDF SMILES Flexibase

69673052

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1-ethylpy…

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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)	2.26	7.36	-39.99	2	3	1	34	222.356	7	↓ MOL2 SDF SMILES Flexibase

69673054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1-ethylpy…

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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)	2.26	7.42	-40.82	2	3	1	34	222.356	7	↓ MOL2 SDF SMILES Flexibase

70100571

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(3-isoprop…

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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)	2.62	7.78	-41.27	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase

70100572

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(3-isoprop…

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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)	2.62	7.77	-41.06	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase

70101046

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	2.35	7.23	-36.03	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase

70101047

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	2.35	7.46	-38.23	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase

70101048

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	2.35	7.45	-36.72	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase

70101049

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	2.35	7.24	-36.82	2	3	1	34	236.383	5	↓ MOL2 SDF SMILES Flexibase

70101264

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	2.72	8.11	-35.82	2	3	1	34	250.41	6	↓ MOL2 SDF SMILES Flexibase

70101265

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	2.72	8.27	-35.78	2	3	1	34	250.41	6	↓ MOL2 SDF SMILES Flexibase

70101266

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	2.72	8.29	-38.02	2	3	1	34	250.41	6	↓ MOL2 SDF SMILES Flexibase

70101267

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	2.72	8.13	-36.56	2	3	1	34	250.41	6	↓ MOL2 SDF SMILES Flexibase

70101912

Analogs

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Popular Name: (2S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(1-tert-butylpyrazol-4-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)	2.53	7.91	-38.64	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase

70101913

Analogs

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Popular Name: (2R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(1-tert-butylpyrazol-4-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)	2.53	7.96	-39.35	2	3	1	34	236.383	6	↓ MOL2 SDF SMILES Flexibase

70105330

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(3-isoprop…

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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)	3.16	8.34	-40.95	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase

70105331

Analogs

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Popular Name: (2R)-1-cyclopropyl-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(3-isoprop…

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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)	3.16	8.4	-41.48	2	3	1	34	250.41	7	↓ MOL2 SDF SMILES Flexibase

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