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ZINC Item

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53498788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R)-2-ethylpyrrolidin-1-yl]propyl]aniline N-[3-[(2R)-2-ethylpyrrolidin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	8.73	-34.34	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase

53498789

Analogs

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Popular Name: N-[3-[(2S)-2-ethylpyrrolidin-1-yl]propyl]aniline N-[3-[(2S)-2-ethylpyrrolidin-1-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	8.24	-35.67	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase

53498798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]aniline N-[3-[(2R)-2-methylpyrrolidin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	7.96	-34.61	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

53498799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2S)-2-methylpyrrolidin-1-yl]propyl]aniline N-[3-[(2S)-2-methylpyrrolidin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	7.61	-35.05	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

53499417

Analogs

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Popular Name: N-[3-[(3R)-3-methylpyrrolidin-1-yl]propyl]aniline N-[3-[(3R)-3-methylpyrrolidin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.92	-36.56	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

53499418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]aniline N-[3-[(3S)-3-methylpyrrolidin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.95	-36.65	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

58000404

Analogs

37999310
37999311

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline 3-methyl-4-nitro-N-(3-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)	2.83	8.66	-46.91	2	5	1	62	264.349	6	↓ MOL2 SDF SMILES Flexibase

58003182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline N-[(2S)-2-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)	2.93	8.79	-47	2	5	1	62	264.349	6	↓ MOL2 SDF SMILES Flexibase

58003185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline N-[(2R)-2-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)	2.93	8.78	-48.07	2	5	1	62	264.349	6	↓ MOL2 SDF SMILES Flexibase

58003187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 2-chloro-N-[(2S)-2-methyl-3-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)	3.54	9.37	-46.21	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase

58003188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 2-chloro-N-[(2R)-2-methyl-3-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)	3.54	9.37	-48.01	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase

58003190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline N-[(2S)-2-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)	2.88	9.02	-41.9	2	5	1	62	264.349	6	↓ MOL2 SDF SMILES Flexibase

58003192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline N-[(2R)-2-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)	2.88	9.01	-43.93	2	5	1	62	264.349	6	↓ MOL2 SDF SMILES Flexibase

58003194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-5-nitro-benzonitrile 2-[[(2S)-2-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)	2.62	9.19	-49.29	2	6	1	86	289.359	6	↓ MOL2 SDF SMILES Flexibase

58003196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-5-nitro-benzonitrile 2-[[(2R)-2-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)	2.62	9.18	-52.02	2	6	1	86	289.359	6	↓ MOL2 SDF SMILES Flexibase

58003222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline 4-methoxy-N-[(2S)-2-methyl-3-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)	2.92	8.31	-44.75	2	6	1	72	294.375	7	↓ MOL2 SDF SMILES Flexibase

58003225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline 4-methoxy-N-[(2R)-2-methyl-3-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)	2.92	8.28	-46.76	2	6	1	72	294.375	7	↓ MOL2 SDF SMILES Flexibase

58003246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-3-nitro-benzonitrile 4-[[(2S)-2-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)	2.62	9.41	-48.43	2	6	1	86	289.359	6	↓ MOL2 SDF SMILES Flexibase

58003248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]-3-nitro-benzonitrile 4-[[(2R)-2-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)	2.62	9.4	-50.94	2	6	1	86	289.359	6	↓ MOL2 SDF SMILES Flexibase

58003305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzonitrile 2-[[(2S)-2-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)	2.68	8.48	-38.97	2	3	1	40	244.362	5	↓ MOL2 SDF SMILES Flexibase

58003306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzonitrile 2-[[(2R)-2-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)	2.68	8.47	-40.69	2	3	1	40	244.362	5	↓ MOL2 SDF SMILES Flexibase

58003336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 2-fluoro-N-[(2S)-2-methyl-3-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)	3.02	8.89	-46.64	2	5	1	62	282.339	6	↓ MOL2 SDF SMILES Flexibase

58003339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 2-fluoro-N-[(2R)-2-methyl-3-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)	3.02	8.88	-48.53	2	5	1	62	282.339	6	↓ MOL2 SDF SMILES Flexibase

58003345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline 4-chloro-N-[(2S)-2-methyl-3-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)	3.54	9.54	-43.3	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase

58003347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-2-nitro-aniline 4-chloro-N-[(2R)-2-methyl-3-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)	3.54	9.52	-45.69	2	5	1	62	298.794	6	↓ MOL2 SDF SMILES Flexibase

58003349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 3-methyl-N-[(2R)-2-methyl-3-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)	3.31	9.38	-47.09	2	5	1	62	278.376	6	↓ MOL2 SDF SMILES Flexibase

58003351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]-4-nitro-aniline 3-methyl-N-[(2S)-2-methyl-3-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)	3.31	9.42	-46.19	2	5	1	62	278.376	6	↓ MOL2 SDF SMILES Flexibase

58340806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-4-(3-pyrrolidin-1-ylpropylamino)benzoic 3-nitro-4-(3-pyrrolidin-1-ylprop…

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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)	2.30	8.8	-76.52	2	7	0	102	293.323	7	↓ MOL2 SDF SMILES Flexibase

58340807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(3-pyrrolidin-1-ylpropylamino)benzoic 5-nitro-2-(3-pyrrolidin-1-ylprop…

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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)	2.48	8.86	-65.98	2	7	0	102	293.323	7	↓ MOL2 SDF SMILES Flexibase

58340810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline 4-chloro-2-nitro-N-(3-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)	3.06	8.81	-43.28	2	5	1	62	284.767	6	↓ MOL2 SDF SMILES Flexibase

58340811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dinitro-N-(3-pyrrolidin-1-ylpropyl)aniline 2,4-dinitro-N-(3-pyrrolidin-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)	2.34	9	-50.94	2	8	1	108	295.319	7	↓ MOL2 SDF SMILES Flexibase

58340812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline 2-nitro-N-(3-pyrrolidin-1-ylprop…

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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)	2.41	8.29	-41.83	2	5	1	62	250.322	6	↓ MOL2 SDF SMILES Flexibase

58340825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline 2-chloro-4-nitro-N-(3-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)	3.06	8.64	-46.65	2	5	1	62	284.767	6	↓ MOL2 SDF SMILES Flexibase

58340826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(3-pyrrolidin-1-ylpropylamino)benzonitrile 5-nitro-2-(3-pyrrolidin-1-ylprop…

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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)	2.14	8.46	-49.49	2	6	1	86	275.332	6	↓ MOL2 SDF SMILES Flexibase

58340834

Analogs

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Popular Name: 3-nitro-4-(3-pyrrolidin-1-ylpropylamino)benzamide 3-nitro-4-(3-pyrrolidin-1-ylprop…

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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	5.09	-54.52	4	7	1	105	293.347	7	↓ MOL2 SDF SMILES Flexibase

58340841

Analogs

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Popular Name: 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline 4-methoxy-2-nitro-N-(3-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)	2.44	7.58	-44.68	2	6	1	72	280.348	7	↓ MOL2 SDF SMILES Flexibase

58340842

Analogs

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Popular Name: 3-nitro-4-(3-pyrrolidin-1-ylpropylamino)benzonitrile 3-nitro-4-(3-pyrrolidin-1-ylprop…

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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)	2.14	8.68	-48.4	2	6	1	86	275.332	6	↓ MOL2 SDF SMILES Flexibase

62656274

Analogs

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Popular Name: 2-fluoro-N-(3-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)aniline 2-fluoro-N-(3-pyrrolidin-1-ylpro…

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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)	3.48	8.44	-37.09	2	2	1	16	291.312	6	↓ MOL2 SDF SMILES Flexibase

62656536

Analogs

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Popular Name: (2S)-1-[2-fluoro-5-(trifluoromethyl)anilino]-3-pyrrolidin-1-yl-propan-2-ol (2S)-1-[2-fluoro-5-(trifluoromet…

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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)	2.57	5.25	-38.24	3	3	1	37	307.311	6	↓ MOL2 SDF SMILES Flexibase

62656543

Analogs

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Popular Name: (2R)-1-[2-fluoro-5-(trifluoromethyl)anilino]-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-[2-fluoro-5-(trifluoromet…

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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)	2.57	5.51	-38.49	3	3	1	37	307.311	6	↓ MOL2 SDF SMILES Flexibase

62787686

Analogs

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Popular Name: 4-chloro-2-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzoic 4-chloro-2-[[(2S)-2-methyl-3-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)	3.67	9.4	-59.16	2	4	0	57	296.798	6	↓ MOL2 SDF SMILES Flexibase

62787687

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Popular Name: 4-chloro-2-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzoic 4-chloro-2-[[(2R)-2-methyl-3-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)	3.67	9.38	-59.66	2	4	0	57	296.798	6	↓ MOL2 SDF SMILES Flexibase

62787688

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Popular Name: 4-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzoic 4-chloro-2-(3-pyrrolidin-1-ylpro…

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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)	3.20	8.67	-57.8	2	4	0	57	282.771	6	↓ MOL2 SDF SMILES Flexibase

62788591

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Popular Name: 4-chloro-2-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzenecarbothioamide 4-chloro-2-[[(2S)-2-methyl-3-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)	3.38	7.84	-42.6	4	3	1	42	312.89	6	↓ MOL2 SDF SMILES Flexibase

62788592

Analogs

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Popular Name: 4-chloro-2-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzenecarbothioamide 4-chloro-2-[[(2R)-2-methyl-3-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)	3.38	7.82	-42.29	4	3	1	42	312.89	6	↓ MOL2 SDF SMILES Flexibase

62788593

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Popular Name: 4-chloro-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide 4-chloro-2-(3-pyrrolidin-1-ylpro…

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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)	2.90	7.11	-44.96	4	3	1	42	298.863	6	↓ MOL2 SDF SMILES Flexibase

62796253

Analogs

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Popular Name: 3-chloro-4-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzenecarbothioamide 3-chloro-4-[[(2S)-2-methyl-3-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)	3.38	7.9	-46.55	4	3	1	42	312.89	6	↓ MOL2 SDF SMILES Flexibase

62796254

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Popular Name: 3-chloro-4-[[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzenecarbothioamide 3-chloro-4-[[(2R)-2-methyl-3-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)	3.38	7.89	-47.58	4	3	1	42	312.89	6	↓ MOL2 SDF SMILES Flexibase

62796255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide 3-chloro-4-(3-pyrrolidin-1-ylpro…

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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)	2.90	7.16	-47.16	4	3	1	42	298.863	6	↓ MOL2 SDF SMILES Flexibase

62796349

Analogs

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Popular Name: 3-chloro-4-[[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]amino]benzoic 3-chloro-4-[[(2S)-2-methyl-3-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)	3.49	9.21	-75.01	2	4	0	57	296.798	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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