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ZINC Item

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49628159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-pyrrolidin-1-yl-methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	-0.38	2.54	-11.26	1	4	0	53	230.267	1	↓ MOL2 SDF SMILES Flexibase

49628160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-pyrrolidin-1-yl-methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	-0.11	3.31	-10.49	1	4	0	53	244.294	2	↓ MOL2 SDF SMILES Flexibase

49628557

Analogs

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Popular Name: methyl 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)	-0.53	3.73	-17.45	1	6	0	80	288.303	3	↓ MOL2 SDF SMILES Flexibase

49628558

Analogs

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Popular Name: methyl 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)	-0.53	4.11	-17.55	1	6	0	80	288.303	3	↓ MOL2 SDF SMILES Flexibase

49628616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[5-(3-hydroxyprop-1-ynyl)…

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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)	-1.10	-0.57	-19.11	3	6	0	97	273.292	2	↓ MOL2 SDF SMILES Flexibase

49628617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(3-hydroxyprop-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[5-(3-hydroxyprop-1-ynyl)…

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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)	-1.10	-0.37	-20.29	3	6	0	97	273.292	2	↓ MOL2 SDF SMILES Flexibase

49628618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(4-hydroxybut-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[5-(4-hydroxybut-1-ynyl)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)	-0.83	0.2	-17.32	3	6	0	97	287.319	3	↓ MOL2 SDF SMILES Flexibase

49628619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(4-hydroxybut-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[5-(4-hydroxybut-1-ynyl)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)	-0.83	0.41	-18.45	3	6	0	97	287.319	3	↓ MOL2 SDF SMILES Flexibase

49628696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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	3.26	-12.78	1	4	0	53	244.294	1	↓ MOL2 SDF SMILES Flexibase

49628697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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	3.25	-11.78	1	4	0	53	244.294	1	↓ MOL2 SDF SMILES Flexibase

49628698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	0.22	4.04	-10.72	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	0.22	4.02	-10.49	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2R)-2-ethylpyrrolidin-1-yl]-[5…

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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)	0.48	3.97	-11.44	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridyl]methanone [(2S)-2-ethylpyrrolidin-1-yl]-[5…

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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)	0.48	3.92	-12.31	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethylpyrrolidin-1-yl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2R)-2-ethylpyrrolidin-1-yl]-[5…

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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	4.74	-9.31	1	4	0	53	272.348	3	↓ MOL2 SDF SMILES Flexibase

49628703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethylpyrrolidin-1-yl]-[5-(4-hydroxybut-1-ynyl)-3-pyridyl]methanone [(2S)-2-ethylpyrrolidin-1-yl]-[5…

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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	4.7	-9.78	1	4	0	53	272.348	3	↓ MOL2 SDF SMILES Flexibase

49628718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(3R)-3-methylpyrrolidin-1-yl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	0.10	3.16	-11.76	1	4	0	53	244.294	1	↓ MOL2 SDF SMILES Flexibase

49628719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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)	0.10	3.14	-12.58	1	4	0	53	244.294	1	↓ MOL2 SDF SMILES Flexibase

49628720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3R)-3-methylpyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	0.36	3.93	-9.87	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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)	0.36	3.91	-10.55	1	4	0	53	258.321	2	↓ MOL2 SDF SMILES Flexibase

49628733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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	2.33	-12.8	2	5	0	74	274.32	3	↓ MOL2 SDF SMILES Flexibase

49628734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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	2.38	-13.24	2	5	0	74	274.32	3	↓ MOL2 SDF SMILES Flexibase

49628943

Analogs

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Popular Name: (E)-3-[5-[(2R)-2-ethylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2R)-2-ethylpyrrolidin…

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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)	0.71	7	-50.9	0	5	-1	73	273.312	4	↓ MOL2 SDF SMILES Flexibase

49628944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[(2S)-2-ethylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2S)-2-ethylpyrrolidin…

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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)	0.71	6.95	-51.29	0	5	-1	73	273.312	4	↓ MOL2 SDF SMILES Flexibase

49628945

Analogs

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Popular Name: (E)-3-[5-[(2R)-2-methylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2R)-2-methylpyrrolidi…

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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	6.29	-51.54	0	5	-1	73	259.285	3	↓ MOL2 SDF SMILES Flexibase

49628946

Analogs

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Popular Name: (E)-3-[5-[(2S)-2-methylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2S)-2-methylpyrrolidi…

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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	6.28	-51.42	0	5	-1	73	259.285	3	↓ MOL2 SDF SMILES Flexibase

49629081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2R)-2-carbamoylpyrrol…

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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	2.89	-56.67	2	7	-1	116	288.283	4	↓ MOL2 SDF SMILES Flexibase

49629082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(2S)-2-carbamoylpyrrol…

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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	3.7	-56.52	2	7	-1	116	288.283	4	↓ MOL2 SDF SMILES Flexibase

49629107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-(pyrrolidine-1-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(pyrrolidine-1-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)	-0.16	5.57	-47.36	0	5	-1	73	245.258	3	↓ MOL2 SDF SMILES Flexibase

49629167

Analogs

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Popular Name: (E)-3-[5-[(3R)-3-methylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(3R)-3-methylpyrrolidi…

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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)	0.32	6.2	-46.95	0	5	-1	73	259.285	3	↓ MOL2 SDF SMILES Flexibase

49629168

Analogs

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Popular Name: (E)-3-[5-[(3S)-3-methylpyrrolidine-1-carbonyl]-3-pyridyl]prop-2-enoic (E)-3-[5-[(3S)-3-methylpyrrolidi…

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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)	0.32	6.17	-51.17	0	5	-1	73	259.285	3	↓ MOL2 SDF SMILES Flexibase

49629230

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-pyrrolidin-1-yl-methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.94	3.25	-61.43	3	4	1	61	230.291	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.94	2.85	-9.33	2	4	0	59	229.283	1	↓ MOL2 SDF SMILES Flexibase

49629480

Analogs

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Popular Name: methyl 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)	-1.10	4.44	-59.33	3	6	1	87	288.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	4.03	-15.18	2	6	0	86	287.319	3	↓ MOL2 SDF SMILES Flexibase

49629481

Analogs

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Popular Name: methyl 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)	-1.10	4.82	-63.86	3	6	1	87	288.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	4.41	-15.18	2	6	0	86	287.319	3	↓ MOL2 SDF SMILES Flexibase

49629512

Analogs

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Popular Name: (2R)-1-[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2R)-1-[5-(3-aminoprop-1-ynyl)py…

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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)	-1.66	0.14	-64.8	5	6	1	104	273.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.66	-0.27	-17.09	4	6	0	102	272.308	2	↓ MOL2 SDF SMILES Flexibase

49629513

Analogs

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Popular Name: (2S)-1-[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (2S)-1-[5-(3-aminoprop-1-ynyl)py…

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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)	-1.66	0.34	-67.81	5	6	1	104	273.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.66	-0.06	-18.22	4	6	0	102	272.308	2	↓ MOL2 SDF SMILES Flexibase

49629560

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.61	3.97	-54.06	3	4	1	61	244.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	3.56	-10.13	2	4	0	59	243.31	1	↓ MOL2 SDF SMILES Flexibase

49629561

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.61	3.96	-53.24	3	4	1	61	244.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.61	3.55	-9.91	2	4	0	59	243.31	1	↓ MOL2 SDF SMILES Flexibase

49629562

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(2R)-2-ethylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.08	4.68	-51.16	3	4	1	61	258.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	4.27	-9.44	2	4	0	59	257.337	2	↓ MOL2 SDF SMILES Flexibase

49629563

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(2S)-2-ethylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.08	4.63	-50.83	3	4	1	61	258.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	4.23	-9.7	2	4	0	59	257.337	2	↓ MOL2 SDF SMILES Flexibase

49629572

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(3R)-3-methylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.47	3.87	-59.18	3	4	1	61	244.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	3.46	-9.61	2	4	0	59	243.31	1	↓ MOL2 SDF SMILES Flexibase

49629573

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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)	-0.47	3.84	-54.19	3	4	1	61	244.318	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	3.44	-10.01	2	4	0	59	243.31	1	↓ MOL2 SDF SMILES Flexibase

49629783

Analogs

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Popular Name: (5-bromo-3-pyridyl)-[(2R)-2-ethylpyrrolidin-1-yl]methanone (5-bromo-3-pyridyl)-[(2R)-2-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)	1.89	5.77	-6.63	0	3	0	33	283.169	2	↓ MOL2 SDF SMILES Flexibase

49629784

Analogs

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Popular Name: (5-bromo-3-pyridyl)-[(2S)-2-ethylpyrrolidin-1-yl]methanone (5-bromo-3-pyridyl)-[(2S)-2-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)	1.89	5.73	-6.98	0	3	0	33	283.169	2	↓ MOL2 SDF SMILES Flexibase

49629797

Analogs

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Popular Name: (5-bromo-3-pyridyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone (5-bromo-3-pyridyl)-[(3R)-3-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)	1.50	4.98	-7.37	0	3	0	33	269.142	1	↓ MOL2 SDF SMILES Flexibase

49629798

Analogs

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Popular Name: (5-bromo-3-pyridyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (5-bromo-3-pyridyl)-[(3S)-3-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)	1.50	4.94	-7.59	0	3	0	33	269.142	1	↓ MOL2 SDF SMILES Flexibase

61703875

Analogs

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Popular Name: (5,6-dichloro-3-pyridyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (5,6-dichloro-3-pyridyl)-[(3S)-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)	0.78	1.24	-8.47	1	4	0	53	261.108	1	↓ MOL2 SDF SMILES Flexibase

61703876

Analogs

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Popular Name: (5,6-dichloro-3-pyridyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (5,6-dichloro-3-pyridyl)-[(3R)-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)	0.78	1.26	-9.3	1	4	0	53	261.108	1	↓ MOL2 SDF SMILES Flexibase

50245577

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridyl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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	2.71	-56.51	3	4	1	61	274.266	3	↓ MOL2 SDF SMILES Flexibase

50245578

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridyl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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	2.71	-56.56	3	4	1	61	274.266	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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