ZINC 12

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)	0.81	4.79	-47.99	4	3	1	51	283.823	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.45	-4.47	3	3	0	49	282.815	5	↓ MOL2 SDF SMILES Flexibase

61698190

Analogs

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Popular Name: 3-[(2R)-1-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[4-[(1R)-1-aminoethyl]…

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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)	0.81	4.78	-47.99	4	3	1	51	283.823	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.48	-3.77	3	3	0	49	282.815	5	↓ MOL2 SDF SMILES Flexibase

61698191

Analogs

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Popular Name: 3-[(2R)-1-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-chloro-4-[(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)	3.06	6.53	-42.47	3	3	1	40	297.85	6	↓ MOL2 SDF SMILES Flexibase

61698192

Analogs

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Popular Name: 3-[(2R)-1-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-chloro-4-[(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)	3.06	6.56	-42.47	3	3	1	40	297.85	6	↓ MOL2 SDF SMILES Flexibase

61698193

Analogs

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Popular Name: 3-[(2R)-1-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-chloro-4-[(1S)-1-(e…

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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)	3.44	7.39	-41.07	3	3	1	40	311.877	7	↓ MOL2 SDF SMILES Flexibase

61698194

Analogs

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Popular Name: 3-[(2R)-1-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-chloro-4-[(1R)-1-(e…

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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)	3.44	7.37	-41.09	3	3	1	40	311.877	7	↓ MOL2 SDF SMILES Flexibase

61698195

Analogs

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Popular Name: 3-[(2R)-1-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[4-[(1S)-1-aminoethyl]…

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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	4.9	-47.91	4	3	1	51	328.274	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	4.58	-4.37	3	3	0	49	327.266	5	↓ MOL2 SDF SMILES Flexibase

61698196

Analogs

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Popular Name: 3-[(2R)-1-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[4-[(1R)-1-aminoethyl]…

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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	4.89	-47.88	4	3	1	51	328.274	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	4.6	-3.65	3	3	0	49	327.266	5	↓ MOL2 SDF SMILES Flexibase

61698197

Analogs

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Popular Name: 3-[(2R)-1-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-bromo-4-[(1S)-1-(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)	3.19	6.66	-42.37	3	3	1	40	342.301	6	↓ MOL2 SDF SMILES Flexibase

61698198

Analogs

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Popular Name: 3-[(2R)-1-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-bromo-4-[(1R)-1-(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)	3.19	6.66	-42.38	3	3	1	40	342.301	6	↓ MOL2 SDF SMILES Flexibase

61698199

Analogs

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Popular Name: 3-[(2R)-1-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-bromo-4-[(1S)-1-(et…

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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)	3.57	7.53	-40.96	3	3	1	40	356.328	7	↓ MOL2 SDF SMILES Flexibase

61698200

Analogs

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Popular Name: 3-[(2R)-1-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-[2-bromo-4-[(1R)-1-(et…

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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)	3.57	7.51	-40.98	3	3	1	40	356.328	7	↓ MOL2 SDF SMILES Flexibase

61698247

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]ethanamine (1S)-1-[3-chloro-4-[(2R)-2-(dime…

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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	7.9	-90.04	4	3	2	35	283.847	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.57	-31.88	3	3	1	34	282.839	4	↓ MOL2 SDF SMILES Flexibase

61698248

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(2R)-2-(dime…

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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	7.89	-87.43	4	3	2	35	283.847	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	7.59	-31.74	3	3	1	34	282.839	4	↓ MOL2 SDF SMILES Flexibase

61698249

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(2R)-2-(dime…

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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)	3.18	9.4	-85.14	3	3	2	24	297.874	5	↓ MOL2 SDF SMILES Flexibase

61698250

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(2R)-2-(dime…

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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)	3.18	9.41	-82.73	3	3	2	24	297.874	5	↓ MOL2 SDF SMILES Flexibase

61698251

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(2R)-2-(dime…

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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)	3.56	10.51	-83.8	3	3	2	24	311.901	6	↓ MOL2 SDF SMILES Flexibase

61698252

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(2R)-2-(dime…

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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)	3.56	10.51	-81.51	3	3	2	24	311.901	6	↓ MOL2 SDF SMILES Flexibase

61698253

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]ethanamine (1S)-1-[3-bromo-4-[(2R)-2-(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)	1.06	8.02	-90.12	4	3	2	35	328.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	7.69	-31.84	3	3	1	34	327.29	4	↓ MOL2 SDF SMILES Flexibase

61698254

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(2R)-2-(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)	1.06	8.01	-87.45	4	3	2	35	328.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	7.72	-31.65	3	3	1	34	327.29	4	↓ MOL2 SDF SMILES Flexibase

61698255

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(2R)-2-(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)	3.31	9.57	-85.27	3	3	2	24	342.325	5	↓ MOL2 SDF SMILES Flexibase

61698256

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(2R)-2-(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)	3.31	9.56	-82.84	3	3	2	24	342.325	5	↓ MOL2 SDF SMILES Flexibase

61698257

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[(2R)-2-(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)	3.69	10.63	-83.76	3	3	2	24	356.352	6	↓ MOL2 SDF SMILES Flexibase

61698258

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[(2R)-2-(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)	3.69	10.62	-81.53	3	3	2	24	356.352	6	↓ MOL2 SDF SMILES Flexibase

61700533

Analogs

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Popular Name: (2R,4R)-4-hydroxy-1-(4-methyl-3-nitro-phenyl)pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-(4-methyl-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)	-0.36	4.92	-46.61	1	7	-1	109	265.245	3	↓ MOL2 SDF SMILES Flexibase

61700534

Analogs

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Popular Name: (2R,4S)-4-hydroxy-1-(4-methyl-3-nitro-phenyl)pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-(4-methyl-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)	-0.36	4.92	-46.39	1	7	-1	109	265.245	3	↓ MOL2 SDF SMILES Flexibase

61700539

Analogs

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Popular Name: (2R,4R)-4-methoxy-1-(4-methyl-3-nitro-phenyl)pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-(4-methyl-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)	0.26	7.28	-45.66	0	7	-1	98	279.272	4	↓ MOL2 SDF SMILES Flexibase

61700540

Analogs

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Popular Name: (2R,4S)-4-methoxy-1-(4-methyl-3-nitro-phenyl)pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-(4-methyl-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)	0.26	7.27	-45.35	0	7	-1	98	279.272	4	↓ MOL2 SDF SMILES Flexibase

61700594

Analogs

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Popular Name: 2-[(2R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(4-methyl-3-nitro-phen…

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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	8.67	-42.33	0	6	-1	89	263.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	6.68	-9.13	1	6	0	86	264.281	4	↓ MOL2 SDF SMILES Flexibase

61700595

Analogs

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Popular Name: 2-[(2S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(4-methyl-3-nitro-phen…

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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	8.67	-42.19	0	6	-1	89	263.273	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	6.68	-9.07	1	6	0	86	264.281	4	↓ MOL2 SDF SMILES Flexibase

61700782

Analogs

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Popular Name: (2R)-1-(3-amino-4-methyl-phenyl)pyrrolidine-2-carboxamide (2R)-1-(3-amino-4-methyl-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)	1.58	1.52	-11.84	4	4	0	72	219.288	2	↓ MOL2 SDF SMILES Flexibase

61700783

Analogs

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Popular Name: (2S)-1-(3-amino-4-methyl-phenyl)pyrrolidine-2-carboxamide (2S)-1-(3-amino-4-methyl-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)	1.58	1.56	-11.66	4	4	0	72	219.288	2	↓ MOL2 SDF SMILES Flexibase

61701296

Analogs

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Popular Name: (3S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3S)-1-(4-methyl-3-nitro-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)	1.37	4.79	-57.73	3	5	1	77	222.268	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	4.5	-6.99	2	5	0	75	221.26	2	↓ MOL2 SDF SMILES Flexibase

61701297

Analogs

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Popular Name: (3R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3R)-1-(4-methyl-3-nitro-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)	1.37	4.82	-57.32	3	5	1	77	222.268	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	4.53	-6.69	2	5	0	75	221.26	2	↓ MOL2 SDF SMILES Flexibase

61701299

Analogs

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Popular Name: [(3R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-yl]methanamine [(3R)-1-(4-methyl-3-nitro-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)	1.68	5.5	-56.55	3	5	1	77	236.295	3	↓ MOL2 SDF SMILES Flexibase

61701300

Analogs

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Popular Name: [(3S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-yl]methanamine [(3S)-1-(4-methyl-3-nitro-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)	1.68	5.51	-56.17	3	5	1	77	236.295	3	↓ MOL2 SDF SMILES Flexibase

61701341

Analogs

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Popular Name: (2R)-1-(3-amino-4-methyl-phenyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(3-amino-4-methyl-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)	1.20	4.88	-11.96	2	4	0	50	247.342	2	↓ MOL2 SDF SMILES Flexibase

61701342

Analogs

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Popular Name: (2S)-1-(3-amino-4-methyl-phenyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(3-amino-4-methyl-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)	1.20	4.76	-11.93	2	4	0	50	247.342	2	↓ MOL2 SDF SMILES Flexibase

61701410

Analogs

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Popular Name: [(2R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]methanol [(2R)-1-(4-methyl-3-nitro-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)	2.13	4.89	-8.97	1	5	0	69	236.271	3	↓ MOL2 SDF SMILES Flexibase

61701411

Analogs

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Popular Name: [(2S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]methanol [(2S)-1-(4-methyl-3-nitro-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)	2.13	4.89	-9	1	5	0	69	236.271	3	↓ MOL2 SDF SMILES Flexibase

61701434

Analogs

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Popular Name: [(3S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-yl]methanol [(3S)-1-(4-methyl-3-nitro-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)	2.25	4.81	-9.13	1	5	0	69	236.271	3	↓ MOL2 SDF SMILES Flexibase

61701435

Analogs

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Popular Name: [(3R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-3-yl]methanol [(3R)-1-(4-methyl-3-nitro-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)	2.25	4.83	-8.74	1	5	0	69	236.271	3	↓ MOL2 SDF SMILES Flexibase

61701441

Analogs

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Popular Name: 3-[(2R)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]propan-1-ol 3-[(2R)-1-(4-methyl-3-nitro-phen…

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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)	2.67	6.21	-8.19	1	5	0	69	264.325	5	↓ MOL2 SDF SMILES Flexibase

61701442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-1-(4-methyl-3-nitro-phenyl)pyrrolidin-2-yl]propan-1-ol 3-[(2S)-1-(4-methyl-3-nitro-phen…

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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)	2.67	6.21	-8.26	1	5	0	69	264.325	5	↓ MOL2 SDF SMILES Flexibase

61701447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(2S)-2-methylpyrrolidin-1-yl]aniline 2-methyl-5-[(2S)-2-methylpyrroli…

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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)	2.63	5.4	-3.82	2	2	0	29	190.29	1	↓ MOL2 SDF SMILES Flexibase

61701448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(2R)-2-methylpyrrolidin-1-yl]aniline 2-methyl-5-[(2R)-2-methylpyrroli…

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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)	2.63	5.4	-3.83	2	2	0	29	190.29	1	↓ 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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Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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