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ZINC Item

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61698931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	3.60	7.13	-45.28	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.12	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698932

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	3.60	7.14	-44.94	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.92	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698933

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	3.60	7.13	-44.94	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.05	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	3.60	7.14	-45.28	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	5.96	-5.8	1	3	0	30	283.799	5	↓ MOL2 SDF SMILES Flexibase

61698935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	3.97	7.98	-43.82	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	3.97	7.97	-43.5	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	3.97	7.98	-43.5	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698938

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	3.97	7.97	-43.81	2	3	1	35	298.834	6	↓ MOL2 SDF SMILES Flexibase

61698939

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[[(2S)-tet…

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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)	4.48	8.74	-44.68	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[[(2S)-tet…

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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)	4.48	8.73	-44.38	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[[(2R)-tet…

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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)	4.48	8.74	-44.37	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[[(2R)-tet…

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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)	4.48	8.73	-44.68	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

61698943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	1.34	5.35	-50.88	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.03	-6.21	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698944

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-chloro-4-[[(2S)-tetrah…

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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)	1.34	5.36	-50.51	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.06	-5.27	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698945

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	1.34	5.35	-50.54	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.03	-6.3	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698946

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-chloro-4-[[(2R)-tetrah…

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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)	1.34	5.36	-50.85	3	3	1	46	270.78	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.06	-5.31	2	3	0	44	269.772	4	↓ MOL2 SDF SMILES Flexibase

61698947

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	3.73	7.25	-45.2	2	3	1	35	329.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.07	-4.91	1	3	0	30	328.25	5	↓ MOL2 SDF SMILES Flexibase

61698948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	3.73	7.25	-44.88	2	3	1	35	329.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.07	-5.76	1	3	0	30	328.25	5	↓ MOL2 SDF SMILES Flexibase

61698949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	3.73	7.25	-44.92	2	3	1	35	329.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.07	-4.91	1	3	0	30	328.25	5	↓ MOL2 SDF SMILES Flexibase

61698950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	3.73	7.25	-45.18	2	3	1	35	329.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	6.07	-5.65	1	3	0	30	328.25	5	↓ MOL2 SDF SMILES Flexibase

61698951

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	4.11	8.09	-43.65	2	3	1	35	343.285	6	↓ MOL2 SDF SMILES Flexibase

61698952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	4.11	8.09	-43.42	2	3	1	35	343.285	6	↓ MOL2 SDF SMILES Flexibase

61698953

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	4.11	8.09	-43.44	2	3	1	35	343.285	6	↓ MOL2 SDF SMILES Flexibase

61698954

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	4.11	8.09	-43.62	2	3	1	35	343.285	6	↓ MOL2 SDF SMILES Flexibase

61698955

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-[[(2S)-tetr…

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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)	4.61	8.86	-44.56	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase

61698956

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-[[(2S)-tetr…

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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)	4.61	8.84	-44.3	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase

61698957

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-[[(2R)-tetr…

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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)	4.61	8.86	-44.32	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase

61698958

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-[[(2R)-tetr…

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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)	4.61	8.84	-44.55	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase

61698959

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	1.48	5.47	-50.72	3	3	1	46	315.231	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.15	-6.04	2	3	0	44	314.223	4	↓ MOL2 SDF SMILES Flexibase

61698960

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-bromo-4-[[(2S)-tetrahy…

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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)	1.48	5.47	-50.42	3	3	1	46	315.231	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.17	-5.08	2	3	0	44	314.223	4	↓ MOL2 SDF SMILES Flexibase

61698961

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1S)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	1.48	5.47	-50.48	3	3	1	46	315.231	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.15	-6.15	2	3	0	44	314.223	4	↓ MOL2 SDF SMILES Flexibase

61698962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanamine (1R)-1-[3-bromo-4-[[(2R)-tetrahy…

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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)	1.48	5.47	-50.74	3	3	1	46	315.231	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.17	-5.15	2	3	0	44	314.223	4	↓ MOL2 SDF SMILES Flexibase

35631980

Analogs

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Popular Name: (1S)-1-[4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanol (1S)-1-[4-[[(2S)-tetrahydropyran…

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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	4.23	-7.1	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

35631981

Analogs

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Popular Name: (1R)-1-[4-[[(2S)-tetrahydropyran-2-yl]methoxy]phenyl]ethanol (1R)-1-[4-[[(2S)-tetrahydropyran…

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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	4.19	-6.92	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

35631982

Analogs

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Popular Name: (1S)-1-[4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanol (1S)-1-[4-[[(2R)-tetrahydropyran…

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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	4.23	-6.95	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

35631983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[[(2R)-tetrahydropyran-2-yl]methoxy]phenyl]ethanol (1R)-1-[4-[[(2R)-tetrahydropyran…

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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	4.19	-7.04	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

52841692

Analogs

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Popular Name: 5-nitro-2-[[(2S)-tetrahydropyran-2-yl]methoxy]aniline 5-nitro-2-[[(2S)-tetrahydropyran…

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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)	2.24	4.75	-7.57	2	6	0	90	252.27	4	↓ MOL2 SDF SMILES Flexibase

52841694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-[[(2R)-tetrahydropyran-2-yl]methoxy]aniline 5-nitro-2-[[(2R)-tetrahydropyran…

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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)	2.24	4.75	-7.57	2	6	0	90	252.27	4	↓ MOL2 SDF SMILES Flexibase

52859247

Analogs

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Popular Name: 5-chloro-2-[[(2S)-tetrahydropyran-2-yl]methoxy]benzenecarbothioamide 5-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.28	6.1	-12.85	2	3	0	44	285.796	4	↓ MOL2 SDF SMILES Flexibase

52859248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(2R)-tetrahydropyran-2-yl]methoxy]benzenecarbothioamide 5-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.28	6.1	-12.83	2	3	0	44	285.796	4	↓ MOL2 SDF SMILES Flexibase

52859816

Analogs

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Popular Name: 5-chloro-2-[[(2S)-tetrahydropyran-2-yl]methoxy]benzonitrile 5-chloro-2-[[(2S)-tetrahydropyra…

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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)	3.23	6.97	-8.87	0	3	0	42	251.713	3	↓ MOL2 SDF SMILES Flexibase

52859817

Analogs

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Popular Name: 5-chloro-2-[[(2R)-tetrahydropyran-2-yl]methoxy]benzonitrile 5-chloro-2-[[(2R)-tetrahydropyra…

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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)	3.23	6.97	-8.88	0	3	0	42	251.713	3	↓ MOL2 SDF SMILES Flexibase

52860302

Analogs

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Popular Name: 5-chloro-2-[[(2S)-tetrahydropyran-2-yl]methoxy]benzamidine 5-chloro-2-[[(2S)-tetrahydropyra…

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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)	1.87	4.16	-30.13	4	4	1	70	269.752	4	↓ MOL2 SDF SMILES Flexibase

52860303

Analogs

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Popular Name: 5-chloro-2-[[(2R)-tetrahydropyran-2-yl]methoxy]benzamidine 5-chloro-2-[[(2R)-tetrahydropyra…

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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)	1.87	4.18	-30.08	4	4	1	70	269.752	4	↓ MOL2 SDF SMILES Flexibase

52860804

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[[(2S)-tetrahydropyran-2-yl]methoxy]benzamidine 5-chloro-N'-hydroxy-2-[[(2S)-tet…

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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)	1.79	3.06	-9.09	3	5	0	77	284.743	4	↓ MOL2 SDF SMILES Flexibase

52860805

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[[(2R)-tetrahydropyran-2-yl]methoxy]benzamidine 5-chloro-N'-hydroxy-2-[[(2R)-tet…

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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)	1.79	3.08	-9.07	3	5	0	77	284.743	4	↓ MOL2 SDF SMILES Flexibase

52906959

Analogs

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Popular Name: 2-chloro-6-[[(2S)-tetrahydropyran-2-yl]methoxy]benzamidine 2-chloro-6-[[(2S)-tetrahydropyra…

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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)	1.84	3.86	-27.05	4	4	1	70	269.752	4	↓ MOL2 SDF SMILES Flexibase

52906961

Analogs

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Popular Name: 2-chloro-6-[[(2R)-tetrahydropyran-2-yl]methoxy]benzamidine 2-chloro-6-[[(2R)-tetrahydropyra…

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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)	1.84	3.86	-26.36	4	4	1	70	269.752	4	↓ MOL2 SDF SMILES Flexibase

52906963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[[(2S)-tetrahydropyran-2-yl]methoxy]benzamidine 2-chloro-N'-hydroxy-6-[[(2S)-tet…

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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)	1.77	2.72	-10	3	5	0	77	284.743	4	↓ MOL2 SDF SMILES Flexibase

52906965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[[(2R)-tetrahydropyran-2-yl]methoxy]benzamidine 2-chloro-N'-hydroxy-6-[[(2R)-tet…

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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)	1.77	2.72	-10.84	3	5	0	77	284.743	4	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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