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ZINC Item

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35366606

Analogs

19726912

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]acetamide 2-[(4-aminophenyl)methyl-(2-oxo-…

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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)	-0.70	2.44	-32.2	5	6	1	94	291.375	6	↓ MOL2 SDF SMILES Flexibase

35366742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]acetamide 2-[(3-aminophenyl)methyl-(2-oxo-…

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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)	-0.72	2.78	-41.44	5	6	1	94	291.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.72	0.35	-10.38	4	6	0	93	290.367	6	↓ MOL2 SDF SMILES Flexibase

35366878

Analogs

37839799

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]acetamide 2-[(2-aminophenyl)methyl-(2-oxo-…

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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	2.68	-31.79	5	6	1	94	291.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	0.48	-9.65	4	6	0	93	290.367	6	↓ MOL2 SDF SMILES Flexibase

57996905

Analogs

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Popular Name: 2-[(3,5-dibromo-4-ethoxy-phenyl)methylamino]-1-pyrrolidin-1-yl-ethanone 2-[(3,5-dibromo-4-ethoxy-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)	3.16	6.53	-10.41	1	4	0	42	420.145	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	7.89	-53.12	2	4	1	46	421.153	6	↓ MOL2 SDF SMILES Flexibase

63002709

Analogs

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Popular Name: (2S)-2-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[[(1R)-2-hydroxy-1-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)	1.13	3.07	-11.46	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.01	-38.26	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase

63002710

Analogs

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Popular Name: (2R)-2-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[[(1R)-2-hydroxy-1-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)	1.13	3.1	-12.39	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.87	-34.98	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase

63002711

Analogs

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Popular Name: (2S)-2-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[[(1S)-2-hydroxy-1-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)	1.13	2.81	-11.05	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.9	-35.48	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase

63002712

Analogs

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Popular Name: (2R)-2-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[[(1S)-2-hydroxy-1-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)	1.13	3.04	-11.74	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.04	-38.25	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase

63003140

Analogs

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Popular Name: 2-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1S)-2-hydroxy-1-phenyl-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)	0.80	2.62	-11.91	2	4	0	53	248.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.72	-42.24	3	4	1	57	249.334	5	↓ MOL2 SDF SMILES Flexibase

63003141

Analogs

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Popular Name: 2-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1R)-2-hydroxy-1-phenyl-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)	0.80	2.53	-11.49	2	4	0	53	248.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.72	-42.23	3	4	1	57	249.334	5	↓ MOL2 SDF SMILES Flexibase

55016643

Analogs

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Popular Name: 2-[[(1S)-3-amino-1-phenyl-propyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1S)-3-amino-1-phenyl-propyl…

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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)	0.75	4.77	-54.21	3	4	1	51	276.404	6	↓ MOL2 SDF SMILES Flexibase

55016648

Analogs

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Popular Name: 2-[[(1R)-3-amino-1-phenyl-propyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1R)-3-amino-1-phenyl-propyl…

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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)	0.75	4.34	-59.89	3	4	1	51	276.404	6	↓ MOL2 SDF SMILES Flexibase

55020397

Analogs

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Popular Name: (3S)-3-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-3-phenyl-propanenitrile (3S)-3-[methyl-(2-oxo-2-pyrrolid…

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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	6.48	-12.98	0	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	8.75	-38.05	1	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

55020398

Analogs

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Popular Name: (3R)-3-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-3-phenyl-propanenitrile (3R)-3-[methyl-(2-oxo-2-pyrrolid…

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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	6.71	-11.05	0	4	0	47	271.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	8.72	-41.02	1	4	1	49	272.372	5	↓ MOL2 SDF SMILES Flexibase

55025059

Analogs

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Popular Name: (3S)-3-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-3-phenyl-propanethioamide (3S)-3-[methyl-(2-oxo-2-pyrrolid…

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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	5.27	-12.51	2	4	0	50	305.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	7.32	-43.35	3	4	1	51	306.455	6	↓ MOL2 SDF SMILES Flexibase

55025062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-3-phenyl-propanethioamide (3R)-3-[methyl-(2-oxo-2-pyrrolid…

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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	5.93	-16.33	2	4	0	50	305.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	7.32	-39.25	3	4	1	51	306.455	6	↓ MOL2 SDF SMILES Flexibase

69676650

Analogs

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Popular Name: 2-[(2,5-difluorophenyl)methylamino]-1-pyrrolidin-1-yl-ethanone 2-[(2,5-difluorophenyl)methylami…

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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	4.92	-9.66	1	3	0	32	254.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	6.29	-44.83	2	3	1	37	255.288	4	↓ MOL2 SDF SMILES Flexibase

55421784

Analogs

37782130
37782131

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Popular Name: 2-{[(3-chlorophenyl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one 2-{[(3-chlorophenyl)methyl]amino…

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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)	2.23	5.78	-9.08	1	3	0	32	266.772	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.99	-44.15	2	3	1	37	267.78	4	↓ MOL2 SDF SMILES Flexibase

55421787

Analogs

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Popular Name: 2-{[(3-chlorophenyl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one 2-{[(3-chlorophenyl)methyl]amino…

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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)	2.23	5.86	-10.14	1	3	0	32	266.772	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.03	-43.76	2	3	1	37	267.78	4	↓ MOL2 SDF SMILES Flexibase

67472105

Analogs

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Popular Name: N,N-diethyl-4-[(1R)-1-[[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]ethyl]benzenesulfonamide N,N-diethyl-4-[(1R)-1-[[(1S)-1-m…

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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)	2.20	5.93	-14.87	1	6	0	70	381.542	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.75	-46.32	2	6	1	74	382.55	8	↓ MOL2 SDF SMILES Flexibase

67472106

Analogs

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Popular Name: N,N-diethyl-4-[(1S)-1-[[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]ethyl]benzenesulfonamide N,N-diethyl-4-[(1S)-1-[[(1S)-1-m…

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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)	2.20	5.9	-14.94	1	6	0	70	381.542	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.81	-50.21	2	6	1	74	382.55	8	↓ MOL2 SDF SMILES Flexibase

67472107

Analogs

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Popular Name: N,N-diethyl-4-[(1R)-1-[[(1R)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]ethyl]benzenesulfonamide N,N-diethyl-4-[(1R)-1-[[(1R)-1-m…

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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)	2.20	5.9	-15.47	1	6	0	70	381.542	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.86	-50.24	2	6	1	74	382.55	8	↓ MOL2 SDF SMILES Flexibase

67472108

Analogs

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Popular Name: N,N-diethyl-4-[(1S)-1-[[(1R)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]ethyl]benzenesulfonamide N,N-diethyl-4-[(1S)-1-[[(1R)-1-m…

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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)	2.20	5.73	-14.52	1	6	0	70	381.542	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	6.76	-48.71	2	6	1	74	382.55	8	↓ MOL2 SDF SMILES Flexibase

67473254

Analogs

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Popular Name: (2S,4S)-4-amino-1-[2-[(2-fluorophenyl)methyl-methyl-amino]acetyl]-N-isopropyl-pyrrolidine-2-carboxam (2S,4S)-4-amino-1-[2-[(2-fluorop…

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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	5.11	-117.12	5	6	2	81	352.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	2.58	-17.83	3	6	0	79	350.438	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.03	2.86	-70.09	4	6	1	80	351.446	6	↓ MOL2 SDF SMILES Flexibase

48971498

Analogs

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Popular Name: 2-[(3-amino-4-methoxy-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(3-amino-4-methoxy-phenyl)met…

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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	5.29	-42.08	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase

48971499

Analogs

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Popular Name: 2-[(5-amino-2-methoxy-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(5-amino-2-methoxy-phenyl)met…

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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)	0.56	5.46	-36.27	3	5	1	60	278.376	5	↓ MOL2 SDF SMILES Flexibase

48971500

Analogs

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Popular Name: 2-[(2-amino-6-bromo-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(2-amino-6-bromo-phenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	6.24	-36	3	4	1	51	327.246	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.97	-9.96	2	4	0	50	326.238	4	↓ MOL2 SDF SMILES Flexibase

48971501

Analogs

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Popular Name: 2-[(3-amino-4-chloro-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(3-amino-4-chloro-phenyl)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)	1.58	6.45	-43.91	3	4	1	51	282.795	4	↓ MOL2 SDF SMILES Flexibase

48971502

Analogs

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Popular Name: 2-[(5-amino-2-chloro-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(5-amino-2-chloro-phenyl)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)	1.18	6.42	-37.19	3	4	1	51	282.795	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.17	-10.35	2	4	0	50	281.787	4	↓ MOL2 SDF SMILES Flexibase

48971514

Analogs

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Popular Name: 2-[(5-amino-2-ethoxy-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(5-amino-2-ethoxy-phenyl)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)	0.93	6.4	-35.88	3	5	1	60	292.403	6	↓ MOL2 SDF SMILES Flexibase

48971516

Analogs

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Popular Name: 2-[(5-amino-2-hydroxy-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(5-amino-2-hydroxy-phenyl)met…

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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	3.33	-39.34	4	5	1	71	264.349	4	↓ MOL2 SDF SMILES Flexibase

48971518

Analogs

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Popular Name: 2-[(3-amino-4-hydroxy-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(3-amino-4-hydroxy-phenyl)met…

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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	3.13	-42.94	4	5	1	71	264.349	4	↓ MOL2 SDF SMILES Flexibase

48971521

Analogs

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Popular Name: 3-amino-4-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzamide 3-amino-4-[[methyl-(2-oxo-2-pyrr…

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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)	-0.28	2.83	-51.88	5	6	1	94	291.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	0.49	-16.45	4	6	0	93	290.367	5	↓ MOL2 SDF SMILES Flexibase

48971524

Analogs

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Popular Name: 2-[(2-amino-5-fluoro-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(2-amino-5-fluoro-phenyl)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)	1.07	6.19	-43.28	3	4	1	51	266.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.9	-10.64	2	4	0	50	265.332	4	↓ MOL2 SDF SMILES Flexibase

48971526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-amino-2-methyl-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(3-amino-2-methyl-phenyl)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)	1.33	6.66	-39.17	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase

48971532

Analogs

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Popular Name: 2-[(4-amino-2-bromo-phenyl)methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[(4-amino-2-bromo-phenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.46	-36.52	3	4	1	51	327.246	4	↓ MOL2 SDF SMILES Flexibase

48971535

Analogs

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Popular Name: 2-[[(1S)-1-(3-aminophenyl)ethyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1S)-1-(3-aminophenyl)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)	1.11	6.53	-36.35	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase

48971536

Analogs

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Popular Name: 2-[[(1R)-1-(3-aminophenyl)ethyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1R)-1-(3-aminophenyl)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)	1.11	6.52	-36.35	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase

48971538

Analogs

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Popular Name: 2-[[(1S)-1-(4-aminophenyl)ethyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1S)-1-(4-aminophenyl)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)	1.13	6.52	-35.89	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase

48971539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(4-aminophenyl)ethyl]-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[(1R)-1-(4-aminophenyl)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)	1.13	6.53	-33.2	3	4	1	51	262.377	4	↓ MOL2 SDF SMILES Flexibase

48971652

Analogs

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Popular Name: 2-[[4-(aminomethyl)-2-fluoro-phenyl]methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[4-(aminomethyl)-2-fluoro-phe…

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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)	0.77	6.11	-96.3	4	4	2	52	281.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.71	-40.03	3	4	1	51	280.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.85	-52.64	3	4	1	51	280.367	5	↓ MOL2 SDF SMILES Flexibase

48971653

Analogs

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Popular Name: 2-[[5-(aminomethyl)-2-fluoro-phenyl]methyl-methyl-amino]-1-pyrrolidin-1-yl-ethanone 2-[[5-(aminomethyl)-2-fluoro-phe…

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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)	0.77	6.14	-105.85	4	4	2	52	281.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.87	-57.61	3	4	1	51	280.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.74	-39.93	3	4	1	51	280.367	5	↓ MOL2 SDF SMILES Flexibase

48972180

Analogs

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Popular Name: 4-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzenecarbothioamide 4-[[methyl-(2-oxo-2-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)	1.29	7.23	-57.27	3	4	1	51	292.428	5	↓ MOL2 SDF SMILES Flexibase

48972182

Analogs

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Popular Name: 3-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzenecarbothioamide 3-[[methyl-(2-oxo-2-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)	1.27	7.22	-50.76	3	4	1	51	292.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.97	-20.78	2	4	0	50	291.42	5	↓ MOL2 SDF SMILES Flexibase

48972188

Analogs

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Popular Name: 2-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzenecarbothioamide 2-[[methyl-(2-oxo-2-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)	1.25	7.33	-43.47	3	4	1	51	292.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.9	-12.38	2	4	0	50	291.42	5	↓ MOL2 SDF SMILES Flexibase

48972190

Analogs

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Popular Name: 3-fluoro-4-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzenecarbothioamide 3-fluoro-4-[[methyl-(2-oxo-2-pyr…

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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)	1.39	7.29	-52.79	3	4	1	51	310.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.04	-18.13	2	4	0	50	309.41	5	↓ MOL2 SDF SMILES Flexibase

48972191

Analogs

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Popular Name: 4-fluoro-3-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]benzenecarbothioamide 4-fluoro-3-[[methyl-(2-oxo-2-pyr…

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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)	1.39	7.34	-46.64	3	4	1	51	310.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.06	-17.9	2	4	0	50	309.41	5	↓ MOL2 SDF SMILES Flexibase

48985079

Analogs

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Popular Name: (2S)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-2-phenyl-acetic (2S)-2-[methyl-(2-oxo-2-pyrrolid…

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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)	0.92	8.72	-32.27	1	5	0	65	276.336	5	↓ MOL2 SDF SMILES Flexibase

48985083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]-2-phenyl-acetic (2R)-2-[methyl-(2-oxo-2-pyrrolid…

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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)	0.92	8.67	-27.53	1	5	0	65	276.336	5	↓ MOL2 SDF SMILES Flexibase

37918946

Analogs

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Popular Name: 4-[[methyl-[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]methyl]benzoic 4-[[methyl-[(1S)-1-methyl-2-oxo-…

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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)	1.74	8.87	-76.41	1	5	0	65	290.363	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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