ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

101

Analogs

1846353
1846354
1846356

Draw Identity 99% 90% 80% 70%

Popular Name: olol olol

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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)	2.31	-3.07	-42.08	3	5	1	65	324.441	9	↓ MOL2 SDF SMILES Flexibase

61698833

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.09	6.26	-46.37	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.08	-6.09	1	3	0	30	269.772	5	↓ MOL2 SDF SMILES Flexibase

61698834

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.09	6.26	-46.17	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5.08	-6.96	1	3	0	30	269.772	5	↓ MOL2 SDF SMILES Flexibase

61698835

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.09	6.18	-46.17	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5	-6.09	1	3	0	30	269.772	5	↓ MOL2 SDF SMILES Flexibase

61698836

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.09	6.18	-46.41	2	3	1	35	270.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	5	-6.89	1	3	0	30	269.772	5	↓ MOL2 SDF SMILES Flexibase

61698837

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.47	7.11	-44.91	2	3	1	35	284.807	6	↓ MOL2 SDF SMILES Flexibase

61698838

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.47	7.1	-44.72	2	3	1	35	284.807	6	↓ MOL2 SDF SMILES Flexibase

61698839

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.47	7.03	-44.75	2	3	1	35	284.807	6	↓ MOL2 SDF SMILES Flexibase

61698840

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.47	7.02	-44.97	2	3	1	35	284.807	6	↓ MOL2 SDF SMILES Flexibase

61698841

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.97	7.87	-45.76	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

61698842

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	3.97	7.86	-45.57	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

61698843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.97	7.79	-45.58	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

61698844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	3.97	7.78	-45.81	2	3	1	35	298.834	7	↓ MOL2 SDF SMILES Flexibase

61698845

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	0.84	4.48	-52.1	3	3	1	46	256.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.16	-7.25	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

61698846

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2S)-tetrahydrofuran-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)	0.84	4.48	-51.77	3	3	1	46	256.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.18	-6.28	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

61698847

Analogs

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Popular Name: (1S)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	0.84	4.4	-51.75	3	3	1	46	256.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.08	-7.34	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

61698848

Analogs

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Popular Name: (1R)-1-[3-chloro-4-[[(2R)-tetrahydrofuran-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)	0.84	4.4	-52.06	3	3	1	46	256.753	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.1	-6.38	2	3	0	44	255.745	4	↓ MOL2 SDF SMILES Flexibase

61698849

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	3.22	6.38	-46.3	2	3	1	35	315.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.2	-5.94	1	3	0	30	314.223	5	↓ MOL2 SDF SMILES Flexibase

61698850

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	3.22	6.38	-46.01	2	3	1	35	315.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.2	-6.8	1	3	0	30	314.223	5	↓ MOL2 SDF SMILES Flexibase

61698851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	3.22	6.29	-46.03	2	3	1	35	315.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.11	-5.86	1	3	0	30	314.223	5	↓ MOL2 SDF SMILES Flexibase

61698852

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	3.22	6.29	-46.34	2	3	1	35	315.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.12	-6.68	1	3	0	30	314.223	5	↓ MOL2 SDF SMILES Flexibase

61698853

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	3.60	7.23	-44.79	2	3	1	35	329.258	6	↓ MOL2 SDF SMILES Flexibase

61698854

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	3.60	7.22	-44.59	2	3	1	35	329.258	6	↓ MOL2 SDF SMILES Flexibase

61698855

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	3.60	7.14	-44.58	2	3	1	35	329.258	6	↓ MOL2 SDF SMILES Flexibase

61698856

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	3.60	7.13	-44.79	2	3	1	35	329.258	6	↓ MOL2 SDF SMILES Flexibase

61698857

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	4.10	7.99	-45.69	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase

61698858

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	4.10	7.98	-45.48	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase

61698859

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	4.10	7.9	-45.45	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase

61698860

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	4.10	7.89	-45.68	2	3	1	35	343.285	7	↓ MOL2 SDF SMILES Flexibase

61698861

Analogs

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Popular Name: (1S)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	0.97	4.6	-51.93	3	3	1	46	301.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.28	-7.1	2	3	0	44	300.196	4	↓ MOL2 SDF SMILES Flexibase

61698862

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[[(2S)-tetrahydrofuran-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)	0.97	4.6	-51.63	3	3	1	46	301.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.3	-6.13	2	3	0	44	300.196	4	↓ MOL2 SDF SMILES Flexibase

61698863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	0.97	4.51	-51.66	3	3	1	46	301.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.19	-7.16	2	3	0	44	300.196	4	↓ MOL2 SDF SMILES Flexibase

61698864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[[(2R)-tetrahydrofuran-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)	0.97	4.51	-51.93	3	3	1	46	301.204	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.22	-6.19	2	3	0	44	300.196	4	↓ MOL2 SDF SMILES Flexibase

35625917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[[(2S)-tetrahydrofuran-2-yl]methoxy]phenyl]propan-1-ol (1S)-1-[2-[[(2S)-tetrahydrofuran…

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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)	2.39	4.38	-6.89	1	3	0	39	236.311	5	↓ MOL2 SDF SMILES Flexibase

35625918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[[(2S)-tetrahydrofuran-2-yl]methoxy]phenyl]propan-1-ol (1R)-1-[2-[[(2S)-tetrahydrofuran…

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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)	2.39	4.38	-7.22	1	3	0	39	236.311	5	↓ MOL2 SDF SMILES Flexibase

35625919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[[(2R)-tetrahydrofuran-2-yl]methoxy]phenyl]propan-1-ol (1S)-1-[2-[[(2R)-tetrahydrofuran…

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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)	2.39	4.29	-7.24	1	3	0	39	236.311	5	↓ MOL2 SDF SMILES Flexibase

35625920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[[(2R)-tetrahydrofuran-2-yl]methoxy]phenyl]propan-1-ol (1R)-1-[2-[[(2R)-tetrahydrofuran…

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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)	2.39	4.29	-6.87	1	3	0	39	236.311	5	↓ MOL2 SDF SMILES Flexibase

35626311

Analogs

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Popular Name: benzenemethanol, a-methyl-4-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-4-[(te…

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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)	1.93	3.36	-8.04	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35626312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-4-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-4-[(te…

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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)	1.93	3.33	-7.96	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35626313

Analogs

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Popular Name: benzenemethanol, a-methyl-4-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-4-[(te…

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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)	1.93	3.27	-7.93	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35626314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-4-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-4-[(te…

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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)	1.93	3.24	-7.95	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35626617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-methoxy-4-[[(2S)-tetrahydrofuran-2-yl]methoxy]phenyl]ethanol (1S)-1-[3-methoxy-4-[[(2S)-tetra…

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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)	1.52	3.31	-10.29	1	4	0	48	252.31	5	↓ MOL2 SDF SMILES Flexibase

35626618

Analogs

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Popular Name: (1R)-1-[3-methoxy-4-[[(2S)-tetrahydrofuran-2-yl]methoxy]phenyl]ethanol (1R)-1-[3-methoxy-4-[[(2S)-tetra…

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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)	1.52	3.27	-10.39	1	4	0	48	252.31	5	↓ MOL2 SDF SMILES Flexibase

35626619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-methoxy-4-[[(2R)-tetrahydrofuran-2-yl]methoxy]phenyl]ethanol (1S)-1-[3-methoxy-4-[[(2R)-tetra…

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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)	1.52	3.23	-10.38	1	4	0	48	252.31	5	↓ MOL2 SDF SMILES Flexibase

35626620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-methoxy-4-[[(2R)-tetrahydrofuran-2-yl]methoxy]phenyl]ethanol (1R)-1-[3-methoxy-4-[[(2R)-tetra…

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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)	1.52	3.2	-10.23	1	4	0	48	252.31	5	↓ MOL2 SDF SMILES Flexibase

35627024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-2-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-2-[(te…

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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)	1.89	3.47	-6.96	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35627025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-2-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-2-[(te…

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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)	1.89	3.46	-7.16	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35627026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-2-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-2-[(te…

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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)	1.89	3.38	-7.22	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35627027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzenemethanol, a-methyl-2-[(tetrahydro-2-furanyl)methoxy]- benzenemethanol, a-methyl-2-[(te…

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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)	1.89	3.37	-7.03	1	3	0	39	222.284	4	↓ MOL2 SDF SMILES Flexibase

35627384

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[4-[[(2S)-tetrahydrofuran-2-yl]methoxy]phenyl]butan-2-ol (2S)-4-[4-[[(2S)-tetrahydrofuran…

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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)	2.80	4.89	-7.2	1	3	0	39	250.338	6	↓ MOL2 SDF SMILES Flexibase

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