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ZINC Item

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6730296

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	0.59	-10.05	0	3	0	29	261.365	5	↓ MOL2 SDF SMILES Flexibase

6730307

Analogs

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Popular Name: N-allyl-4-methyl-3-pyrrolidin-1-ylcarbonyl-benzenesulfonamide N-allyl-4-methyl-3-pyrrolidin-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)	1.40	-4.76	-13.66	1	5	0	66	308.403	5	↓ MOL2 SDF SMILES Flexibase

61703845

Analogs

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Popular Name: N-[[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide N-[[4-[(3S)-3-hydroxypyrrolidine…

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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	1.12	-15.51	2	5	0	70	262.309	3	↓ MOL2 SDF SMILES Flexibase

61703846

Analogs

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Popular Name: N-[[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide N-[[4-[(3R)-3-hydroxypyrrolidine…

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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	1.2	-16.04	2	5	0	70	262.309	3	↓ MOL2 SDF SMILES Flexibase

61703855

Analogs

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Popular Name: (2-ethylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (2-ethylsulfonylphenyl)-[(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)	0.03	1.87	-19.91	1	5	0	75	283.349	3	↓ MOL2 SDF SMILES Flexibase

61703856

Analogs

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Popular Name: (2-ethylsulfonylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (2-ethylsulfonylphenyl)-[(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)	0.03	1.89	-18.4	1	5	0	75	283.349	3	↓ MOL2 SDF SMILES Flexibase

61703899

Analogs

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Popular Name: (3,5-dichloro-4-methoxy-phenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (3,5-dichloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	2.61	-8.69	1	4	0	50	290.146	2	↓ MOL2 SDF SMILES Flexibase

61703900

Analogs

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Popular Name: (3,5-dichloro-4-methoxy-phenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (3,5-dichloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	2.69	-9.29	1	4	0	50	290.146	2	↓ MOL2 SDF SMILES Flexibase

61703901

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone [(3S)-3-hydroxypyrrolidin-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)	0.86	3.98	-12.27	1	3	0	41	251.351	3	↓ MOL2 SDF SMILES Flexibase

61703902

Analogs

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Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-[3-(methylsulfanylmethyl)phenyl]methanone [(3R)-3-hydroxypyrrolidin-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)	0.86	4.06	-11.84	1	3	0	41	251.351	3	↓ MOL2 SDF SMILES Flexibase

61703977

Analogs

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Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(2-methyl-5-methylsulfanyl-phenyl)methanone [(3S)-3-hydroxypyrrolidin-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)	1.20	3.87	-9.03	1	3	0	41	251.351	2	↓ MOL2 SDF SMILES Flexibase

61703978

Analogs

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Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(2-methyl-5-methylsulfanyl-phenyl)methanone [(3R)-3-hydroxypyrrolidin-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)	1.20	3.9	-10.01	1	3	0	41	251.351	2	↓ MOL2 SDF SMILES Flexibase

50245583

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-methyl-phenyl)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)	1.40	4.79	-50.75	3	3	1	48	298.204	2	↓ MOL2 SDF SMILES Flexibase

50245584

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-methyl-phenyl)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)	1.40	4.8	-50.5	3	3	1	48	298.204	2	↓ MOL2 SDF SMILES Flexibase

50245601

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-chloro-phenyl)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)	1.63	4.69	-51.59	3	3	1	48	318.622	2	↓ MOL2 SDF SMILES Flexibase

50245602

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-chloro-phenyl)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)	1.63	4.67	-51.43	3	3	1	48	318.622	2	↓ MOL2 SDF SMILES Flexibase

50245603

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-nitro-phenyl)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)	0.26	4.35	-53.49	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245604

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-nitro-phenyl)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)	0.26	4.32	-53.59	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245609

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-2-nitro-phenyl)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)	0.26	5.27	-54.43	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245610

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-2-nitro-phenyl)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)	0.26	5.2	-54.47	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245621

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-4-methoxy-phenyl)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)	1.00	3.4	-52.05	3	4	1	57	314.203	3	↓ MOL2 SDF SMILES Flexibase

50245622

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-4-methoxy-phenyl)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)	1.00	3.41	-52.09	3	4	1	57	314.203	3	↓ MOL2 SDF SMILES Flexibase

50245623

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitro-phenyl)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)	0.55	4.87	-52.81	3	6	1	94	264.305	3	↓ MOL2 SDF SMILES Flexibase

50245624

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitro-phenyl)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)	0.55	4.88	-53.25	3	6	1	94	264.305	3	↓ MOL2 SDF SMILES Flexibase

50245635

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxy-phenyl)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)	0.73	0.93	-51.49	4	5	1	77	251.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.84	-81.89	3	5	0	80	250.298	3	↓ MOL2 SDF SMILES Flexibase

50245636

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxy-phenyl)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)	0.73	0.77	-53.75	4	5	1	77	251.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.66	-81.34	3	5	0	80	250.298	3	↓ MOL2 SDF SMILES Flexibase

50245641

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitro-phenyl)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)	0.91	4.89	-52.02	3	6	1	94	329.174	3	↓ MOL2 SDF SMILES Flexibase

50245642

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitro-phenyl)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)	0.91	4.86	-52.17	3	6	1	94	329.174	3	↓ MOL2 SDF SMILES Flexibase

50245643

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-methoxy-phenyl)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)	1.42	4.22	-52.72	3	4	1	57	269.752	3	↓ MOL2 SDF SMILES Flexibase

50245644

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-methoxy-phenyl)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)	1.42	4.08	-52.65	3	4	1	57	269.752	3	↓ MOL2 SDF SMILES Flexibase

50245645

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-hydroxy-phenyl)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)	1.49	2.25	-53.62	4	4	1	68	300.176	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.16	-79.91	3	4	0	71	299.168	2	↓ MOL2 SDF SMILES Flexibase

50245646

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-2-hydroxy-phenyl)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)	1.49	2.11	-51.55	4	4	1	68	300.176	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3	-79.08	3	4	0	71	299.168	2	↓ MOL2 SDF SMILES Flexibase

50245647

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4,5-difluoro-2-nitro-phenyl)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)	0.35	5.29	-54.32	3	6	1	94	286.258	3	↓ MOL2 SDF SMILES Flexibase

50245648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4,5-difluoro-2-nitro-phenyl)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)	0.35	5.27	-53.81	3	6	1	94	286.258	3	↓ MOL2 SDF SMILES Flexibase

50245658

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-nitro-phenyl)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)	0.26	4.36	-57.22	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-nitro-phenyl)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)	0.26	4.33	-56.96	3	6	1	94	268.268	3	↓ MOL2 SDF SMILES Flexibase

50245664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitro-phenyl)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)	0.55	4.88	-55.14	3	6	1	94	264.305	3	↓ MOL2 SDF SMILES Flexibase

50245665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitro-phenyl)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)	0.55	4.89	-54.87	3	6	1	94	264.305	3	↓ MOL2 SDF SMILES Flexibase

50245666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]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)	1.20	4.46	-56.29	3	3	1	48	291.268	3	↓ MOL2 SDF SMILES Flexibase

50245667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]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)	1.20	4.47	-56.28	3	3	1	48	291.268	3	↓ MOL2 SDF SMILES Flexibase

50245668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)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)	0.80	2.99	-52.84	3	5	1	66	265.333	4	↓ MOL2 SDF SMILES Flexibase

50245669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)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)	0.80	2.85	-52.95	3	5	1	66	265.333	4	↓ MOL2 SDF SMILES Flexibase

50245672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluoro-phenyl)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)	1.11	4.09	-54.98	3	3	1	48	302.167	2	↓ MOL2 SDF SMILES Flexibase

50245673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluoro-phenyl)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)	1.11	4.09	-54.97	3	3	1	48	302.167	2	↓ MOL2 SDF SMILES Flexibase

50245678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanyl-phenyl)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)	1.25	5.1	-50.71	3	3	1	48	285.82	3	↓ MOL2 SDF SMILES Flexibase

50245679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanyl-phenyl)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)	1.25	5.08	-50.73	3	3	1	48	285.82	3	↓ MOL2 SDF SMILES Flexibase

32070574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(methylamino)-5-nitro-phenyl]methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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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)	0.41	2.87	-10.89	2	7	0	98	279.296	4	↓ MOL2 SDF SMILES Flexibase

40332885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-amino-2-chloro-benzoyl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(5-amino-2-chloro-benzoyl…

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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	2.83	-19.11	3	5	0	75	281.743	2	↓ MOL2 SDF SMILES Flexibase

40332886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-amino-2-chloro-benzoyl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(5-amino-2-chloro-benzoyl…

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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	3.56	-21.19	3	5	0	75	281.743	2	↓ MOL2 SDF SMILES Flexibase

40332887

Analogs

40321915
40321917

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-amino-4-chloro-benzoyl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(2-amino-4-chloro-benzoyl…

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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)	0.49	3.09	-15.02	3	5	0	75	281.743	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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