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ZINC Item

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61701279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[[(3R)-3-piperidyl]methyl]aniline 4-methyl-3-nitro-N-[[(3R)-3-pipe…

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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	6.41	-49.75	3	5	1	74	250.322	4	↓ MOL2 SDF SMILES Flexibase

61701280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[[(3S)-3-piperidyl]methyl]aniline 4-methyl-3-nitro-N-[[(3S)-3-pipe…

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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	6.41	-49.77	3	5	1	74	250.322	4	↓ MOL2 SDF SMILES Flexibase

61701292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S)-1-[(3R)-3-piperidyl]ethyl]aniline 4-methyl-3-nitro-N-[(1S)-1-[(3R)…

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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)	3.34	6.8	-49.9	3	5	1	74	264.349	4	↓ MOL2 SDF SMILES Flexibase

61701293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-[(3R)-3-piperidyl]ethyl]aniline 4-methyl-3-nitro-N-[(1R)-1-[(3R)…

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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)	3.34	6.99	-49.93	3	5	1	74	264.349	4	↓ MOL2 SDF SMILES Flexibase

61701294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S)-1-[(3S)-3-piperidyl]ethyl]aniline 4-methyl-3-nitro-N-[(1S)-1-[(3S)…

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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)	3.34	6.99	-49.89	3	5	1	74	264.349	4	↓ MOL2 SDF SMILES Flexibase

61701295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-[(3S)-3-piperidyl]ethyl]aniline 4-methyl-3-nitro-N-[(1R)-1-[(3S)…

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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)	3.34	6.82	-49.9	3	5	1	74	264.349	4	↓ MOL2 SDF SMILES Flexibase

61701843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(3S)-1-methyl-3-piperidyl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(3S)-1-methyl-3-pi…

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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)	2.46	5.95	-36.8	4	3	1	42	234.367	3	↓ MOL2 SDF SMILES Flexibase

61701844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[[(3R)-1-methyl-3-piperidyl]methyl]benzene-1,3-diamine 4-methyl-N1-[[(3R)-1-methyl-3-pi…

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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)	2.46	5.95	-36.82	4	3	1	42	234.367	3	↓ MOL2 SDF SMILES Flexibase

52841301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3R)-1-methyl-3-piperidyl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3R)-1-methyl-3-piperidyl]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)	1.97	6.16	-47.94	4	6	1	88	265.337	4	↓ MOL2 SDF SMILES Flexibase

52841303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[[(3S)-1-methyl-3-piperidyl]methyl]-4-nitro-benzene-1,2-diamine N1-[[(3S)-1-methyl-3-piperidyl]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)	1.97	6.16	-47.89	4	6	1	88	265.337	4	↓ MOL2 SDF SMILES Flexibase

52858733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-3-piperidyl]methylamino]benzonitrile 5-chloro-2-[[(3R)-3-piperidyl]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)	2.36	5.97	-46.59	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52858734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-3-piperidyl]methylamino]benzonitrile 5-chloro-2-[[(3S)-3-piperidyl]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)	2.36	5.97	-46.58	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52858736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-3-piperidyl]methylamino]benzamide 5-chloro-2-[[(3R)-3-piperidyl]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)	1.43	2.73	-43.9	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52858737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-3-piperidyl]methylamino]benzamide 5-chloro-2-[[(3S)-3-piperidyl]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)	1.43	2.73	-43.96	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52858771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(3R)-3-piperidyl]ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-[(3R)-3-pipe…

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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	6.37	-47.02	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52858772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(3R)-3-piperidyl]ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-[(3R)-3-pipe…

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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	6.56	-46.6	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52858773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(3S)-3-piperidyl]ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-[(3S)-3-pipe…

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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	6.56	-46.55	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52858774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(3S)-3-piperidyl]ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-[(3S)-3-pipe…

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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	6.37	-47.02	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52858778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(3R)-3-piperidyl]ethyl]amino]benzamide 5-chloro-2-[[(1S)-1-[(3R)-3-pipe…

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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)	2.42	3.1	-44.47	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52858779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(3R)-3-piperidyl]ethyl]amino]benzamide 5-chloro-2-[[(1R)-1-[(3R)-3-pipe…

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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)	2.42	3.38	-44.25	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52858780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-[(3S)-3-piperidyl]ethyl]amino]benzamide 5-chloro-2-[[(1S)-1-[(3S)-3-pipe…

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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)	2.42	3.29	-44.04	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52858781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-[(3S)-3-piperidyl]ethyl]amino]benzamide 5-chloro-2-[[(1R)-1-[(3S)-3-pipe…

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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)	2.42	3.18	-44.67	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52858999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-methyl-3-piperidyl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-methyl-3-pip…

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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)	3.00	7.05	-46.83	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

52859000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-methyl-3-piperidyl]methylamino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-methyl-3-pip…

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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)	3.00	7.05	-48.3	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

52906203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-3-piperidyl]methylamino]benzonitrile 2-chloro-6-[[(3R)-3-piperidyl]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)	2.34	5.88	-48.07	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52906205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-3-piperidyl]methylamino]benzonitrile 2-chloro-6-[[(3S)-3-piperidyl]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)	2.34	5.88	-48.06	3	3	1	52	250.753	3	↓ MOL2 SDF SMILES Flexibase

52906208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-3-piperidyl]methylamino]benzamide 2-chloro-6-[[(3R)-3-piperidyl]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)	1.40	2.17	-49.76	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52906210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-3-piperidyl]methylamino]benzamide 2-chloro-6-[[(3S)-3-piperidyl]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)	1.40	2.17	-48.6	5	4	1	72	268.768	4	↓ MOL2 SDF SMILES Flexibase

52906314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-[(3R)-3-piperidyl]ethyl]amino]benzonitrile 2-chloro-6-[[(1S)-1-[(3R)-3-pipe…

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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)	3.34	6.28	-48.61	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52906316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-[(3R)-3-piperidyl]ethyl]amino]benzonitrile 2-chloro-6-[[(1R)-1-[(3R)-3-pipe…

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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)	3.34	6.47	-48.08	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52906317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-[(3S)-3-piperidyl]ethyl]amino]benzonitrile 2-chloro-6-[[(1S)-1-[(3S)-3-pipe…

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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)	3.34	6.47	-48.12	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52906319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-[(3S)-3-piperidyl]ethyl]amino]benzonitrile 2-chloro-6-[[(1R)-1-[(3S)-3-pipe…

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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)	3.34	6.28	-48.57	3	3	1	52	264.78	3	↓ MOL2 SDF SMILES Flexibase

52906324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-[(3R)-3-piperidyl]ethyl]amino]benzamide 2-chloro-6-[[(1S)-1-[(3R)-3-pipe…

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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)	2.40	2.57	-50.6	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52906326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-[(3R)-3-piperidyl]ethyl]amino]benzamide 2-chloro-6-[[(1R)-1-[(3R)-3-pipe…

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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)	2.40	2.76	-49.23	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52906327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-[(3S)-3-piperidyl]ethyl]amino]benzamide 2-chloro-6-[[(1S)-1-[(3S)-3-pipe…

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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)	2.40	2.76	-49.55	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52906329

Analogs

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Popular Name: 2-chloro-6-[[(1R)-1-[(3S)-3-piperidyl]ethyl]amino]benzamide 2-chloro-6-[[(1R)-1-[(3S)-3-pipe…

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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)	2.40	2.57	-48.48	5	4	1	72	282.795	4	↓ MOL2 SDF SMILES Flexibase

52907440

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1-methyl-3-piperidyl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-methyl-3-pip…

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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)	2.98	6.95	-46.96	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

52907442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methyl-3-piperidyl]methylamino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-methyl-3-pip…

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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)	2.98	6.95	-45.67	4	3	1	42	298.863	4	↓ MOL2 SDF SMILES Flexibase

36138510

Analogs

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Popular Name: 2-[[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]amino]-6-fluoro-benzonitrile 2-[[(1R)-1-[(3S)-1-ethyl-3-piper…

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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)	3.79	8.77	-43.69	2	3	1	40	276.379	4	↓ MOL2 SDF SMILES Flexibase

36138512

Analogs

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Popular Name: 2-[[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]amino]-6-fluoro-benzonitrile 2-[[(1R)-1-[(3R)-1-ethyl-3-piper…

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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)	3.79	8.97	-43.29	2	3	1	40	276.379	4	↓ MOL2 SDF SMILES Flexibase

36138520

Analogs

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Popular Name: 2-fluoro-6-[[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1S)-1-[(3R)-1-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)	3.42	8.13	-44.52	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138521

Analogs

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Popular Name: 2-fluoro-6-[[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-[(3R)-1-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)	3.42	8.32	-44.14	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138524

Analogs

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Popular Name: 2-fluoro-6-[[(1S)-1-[(3S)-1-methyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1S)-1-[(3S)-1-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)	3.42	8.32	-44.17	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138526

Analogs

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Popular Name: 2-fluoro-6-[[(1R)-1-[(3S)-1-methyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-[(3S)-1-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)	3.42	8.13	-44.51	2	3	1	40	262.352	3	↓ MOL2 SDF SMILES Flexibase

36138531

Analogs

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Popular Name: 2-fluoro-6-[[(1R)-1-[(3S)-1-propyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-[(3S)-1-prop…

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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)	4.30	9.51	-44.38	2	3	1	40	290.406	5	↓ MOL2 SDF SMILES Flexibase

36138533

Analogs

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Popular Name: 2-fluoro-6-[[(1R)-1-[(3R)-1-propyl-3-piperidyl]ethyl]amino]benzonitrile 2-fluoro-6-[[(1R)-1-[(3R)-1-prop…

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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)	4.30	9.71	-43.99	2	3	1	40	290.406	5	↓ MOL2 SDF SMILES Flexibase

36335164

Analogs

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Popular Name: N1-[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1R)-1-[(3S)-1-ethyl-3-piper…

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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)	4.07	8.75	-35.99	2	3	1	20	276.448	5	↓ MOL2 SDF SMILES Flexibase

36335165

Analogs

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Popular Name: N1-[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]-N4,N4-dimethyl-benzene-1,4-diamine N1-[(1R)-1-[(3R)-1-ethyl-3-piper…

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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)	4.07	8.94	-36.18	2	3	1	20	276.448	5	↓ MOL2 SDF SMILES Flexibase

36335168

Analogs

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Popular Name: N4,N4-dimethyl-N1-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1S)-1-[(3R)-…

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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)	3.70	8.08	-37.03	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

36335169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4-dimethyl-N1-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]benzene-1,4-diamine N4,N4-dimethyl-N1-[(1R)-1-[(3R)-…

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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)	3.70	8.26	-37.25	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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