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ZINC Item

Suppliers, Protomers, & Similar Substances

52920033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(4-propoxyphenyl)-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1S)-N-methyl-1-(4-propoxyphenyl…

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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)	2.04	4.32	-52.8	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	5.06	-129.14	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

52920035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(4-propoxyphenyl)-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1R)-N-methyl-1-(4-propoxyphenyl…

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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)	2.04	3.8	-47.79	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.02	-131.59	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

52921034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(3-propoxyphenyl)-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1S)-N-methyl-1-(3-propoxyphenyl…

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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)	2.01	3.86	-45.89	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.56	-131.43	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

52921035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(3-propoxyphenyl)-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1R)-N-methyl-1-(3-propoxyphenyl…

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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)	2.01	3.26	-46.97	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	5.63	-131.13	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36967294

Analogs

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Popular Name: N-[(1S)-2-methyl-1-phenyl-propyl]tetrahydropyran-4-amine N-[(1S)-2-methyl-1-phenyl-propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	6.91	-37.63	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase

36967296

Analogs

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Popular Name: N-[(1R)-2-methyl-1-phenyl-propyl]tetrahydropyran-4-amine N-[(1R)-2-methyl-1-phenyl-propyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	6.92	-37.48	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase

36967981

Analogs

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Popular Name: N-[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]tetrahydropyran-4-amine N-[(1S)-1-(4-fluorophenyl)-2-met…

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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	7.25	-40.82	2	2	1	26	252.353	4	↓ MOL2 SDF SMILES Flexibase

36967983

Analogs

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Popular Name: N-[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]tetrahydropyran-4-amine N-[(1R)-1-(4-fluorophenyl)-2-met…

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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	6.95	-42.84	2	2	1	26	252.353	4	↓ MOL2 SDF SMILES Flexibase

36975239

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)-2-methyl-propyl]tetrahydropyran-4-amine N-[(1S)-1-(4-chlorophenyl)-2-met…

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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)	3.85	7.7	-39.94	2	2	1	26	268.808	4	↓ MOL2 SDF SMILES Flexibase

36975241

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)-2-methyl-propyl]tetrahydropyran-4-amine N-[(1R)-1-(4-chlorophenyl)-2-met…

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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)	3.85	7.4	-41.89	2	2	1	26	268.808	4	↓ MOL2 SDF SMILES Flexibase

37089686

Analogs

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Popular Name: N-[(1S)-1-(5-fluoro-2-methoxy-phenyl)ethyl]tetrahydropyran-4-amine N-[(1S)-1-(5-fluoro-2-methoxy-ph…

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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)	2.58	5.38	-38.61	2	3	1	35	254.325	4	↓ MOL2 SDF SMILES Flexibase

37089687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-fluoro-2-methoxy-phenyl)ethyl]tetrahydropyran-4-amine N-[(1R)-1-(5-fluoro-2-methoxy-ph…

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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)	2.58	5.36	-38.56	2	3	1	35	254.325	4	↓ MOL2 SDF SMILES Flexibase

37105856

Analogs

20927595
30912900
30912902
20927807
30912910

Draw Identity 99% 90% 80% 70%

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

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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	5.79	-44.85	2	3	1	35	315.231	4	↓ MOL2 SDF SMILES Flexibase

37105857

Analogs

20927595
30912900
30912902
20927807
30912910

Draw Identity 99% 90% 80% 70%

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

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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	5.83	-45.11	2	3	1	35	315.231	4	↓ MOL2 SDF SMILES Flexibase

37107643

Analogs

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Popular Name: N-[(1S)-2-ethyl-1-phenyl-butyl]tetrahydropyran-4-amine N-[(1S)-2-ethyl-1-phenyl-butyl]t…

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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)	4.18	8.39	-35.71	2	2	1	26	262.417	6	↓ MOL2 SDF SMILES Flexibase

37107644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-ethyl-1-phenyl-butyl]tetrahydropyran-4-amine N-[(1R)-2-ethyl-1-phenyl-butyl]t…

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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)	4.18	8.36	-35.63	2	2	1	26	262.417	6	↓ MOL2 SDF SMILES Flexibase

57997748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[(tetrahydropyran-4-ylamino)methyl]phenol 2-bromo-4-[(tetrahydropyran-4-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)	2.39	3.06	-46.78	3	3	1	46	287.177	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	1.87	-5.46	2	3	0	41	286.169	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.83	-58.95	2	3	0	49	286.169	3	↓ MOL2 SDF SMILES Flexibase

13681145

Analogs

8992642
8992643
9049203

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-2,2-dimethyltetrahydropyran-4-yl]-N-[(1R)-1-(4-methoxyphenyl)-2-methyl-propyl]acetamide N-[(4S)-2,2-dimethyltetrahydropy…

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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)	3.65	8.12	-10.52	0	4	0	39	333.472	5	↓ MOL2 SDF SMILES Flexibase

13681148

Analogs

8992642
8992643
9049203

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-2,2-dimethyltetrahydropyran-4-yl]-N-[(1S)-1-(4-methoxyphenyl)-2-methyl-propyl]acetamide N-[(4S)-2,2-dimethyltetrahydropy…

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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)	3.65	8.13	-9.58	0	4	0	39	333.472	5	↓ MOL2 SDF SMILES Flexibase

52481139

Analogs

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Popular Name: N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]tetrahydropyran-4-amine N-methyl-N-[[3-(methylaminomethy…

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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)	1.65	6.94	-97.29	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

52481140

Analogs

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Popular Name: N-[[3-(ethylaminomethyl)phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[3-(ethylaminomethyl)phenyl]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)	2.03	7.8	-97.1	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase

52481141

Analogs

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Popular Name: N-methyl-N-[[3-(propylaminomethyl)phenyl]methyl]tetrahydropyran-4-amine N-methyl-N-[[3-(propylaminomethy…

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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)	2.53	8.55	-98.76	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52481142

Analogs

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Popular Name: N-[[3-[(isopropylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[3-[(isopropylamino)methyl]ph…

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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)	2.32	8.33	-96.75	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase

52481144

Analogs

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Popular Name: N-[[3-[(tert-butylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[3-[(tert-butylamino)methyl]p…

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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)	2.84	8.76	-95.44	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

52481145

Analogs

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Popular Name: N-[[3-[(isobutylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[3-[(isobutylamino)methyl]phe…

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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)	2.77	9.25	-99.3	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52481244

Analogs

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Popular Name: N-[[4-(ethylaminomethyl)phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[4-(ethylaminomethyl)phenyl]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)	2.05	7.8	-88.52	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase

52481245

Analogs

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Popular Name: N-methyl-N-[[4-(propylaminomethyl)phenyl]methyl]tetrahydropyran-4-amine N-methyl-N-[[4-(propylaminomethy…

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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)	2.55	8.55	-89.97	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52481246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(isopropylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[4-[(isopropylamino)methyl]ph…

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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)	2.35	8.33	-87.86	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.07	-37.09	2	3	1	29	277.432	6	↓ MOL2 SDF SMILES Flexibase

52481248

Analogs

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Popular Name: N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[4-[(tert-butylamino)methyl]p…

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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)	2.86	8.76	-86.95	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

52481249

Analogs

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Popular Name: N-[[4-[(isobutylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[4-[(isobutylamino)methyl]phe…

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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	9.25	-90.42	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

52481283

Analogs

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Popular Name: N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]tetrahydropyran-4-amine N-methyl-N-[[2-(methylaminomethy…

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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)	1.63	6.95	-107.74	3	3	2	30	250.386	5	↓ MOL2 SDF SMILES Flexibase

52481284

Analogs

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Popular Name: N-[[2-(ethylaminomethyl)phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[2-(ethylaminomethyl)phenyl]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)	2.00	7.82	-107.56	3	3	2	30	264.413	6	↓ MOL2 SDF SMILES Flexibase

52481285

Analogs

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Popular Name: N-methyl-N-[[2-(propylaminomethyl)phenyl]methyl]tetrahydropyran-4-amine N-methyl-N-[[2-(propylaminomethy…

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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)	2.50	8.58	-109.47	3	3	2	30	278.44	7	↓ MOL2 SDF SMILES Flexibase

52481286

Analogs

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Popular Name: N-[[2-[(isopropylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[2-[(isopropylamino)methyl]ph…

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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	8.35	-106.65	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase

52481288

Analogs

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Popular Name: N-[[2-[(tert-butylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[2-[(tert-butylamino)methyl]p…

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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)	2.81	8.39	-102.8	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase

52481297

Analogs

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Popular Name: (1R)-N'-isopropyl-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1R)-N'-isopropyl-N-methyl-1-phe…

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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)	2.76	8.46	-117.56	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.2	-37.02	2	3	1	29	277.432	6	↓ MOL2 SDF SMILES Flexibase

52481298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-isopropyl-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1S)-N'-isopropyl-N-methyl-1-phe…

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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)	2.76	7.79	-117.21	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.17	-40.63	2	3	1	29	277.432	6	↓ MOL2 SDF SMILES Flexibase

52481301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-tert-butyl-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1R)-N'-tert-butyl-N-methyl-1-ph…

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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)	3.27	8.85	-115.96	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	6.51	-35.08	2	3	1	29	291.459	6	↓ MOL2 SDF SMILES Flexibase

52481302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-tert-butyl-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-ethane-1,2-diamine (1S)-N'-tert-butyl-N-methyl-1-ph…

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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)	3.27	8.18	-114.91	3	3	2	30	292.467	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	6.54	-38.94	2	3	1	29	291.459	6	↓ MOL2 SDF SMILES Flexibase

52481317

Analogs

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Popular Name: N-[[2-[(isobutylamino)methyl]phenyl]methyl]-N-methyl-tetrahydropyran-4-amine N-[[2-[(isobutylamino)methyl]phe…

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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)	2.75	9.26	-109.53	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

69248575

Analogs

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Popular Name: [4-[(2-methyl-3-nitro-phenyl)methylamino]tetrahydropyran-4-yl]methanol [4-[(2-methyl-3-nitro-phenyl)met…

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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)	1.62	3.69	-53.56	3	6	1	92	281.332	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	2.95	-8.58	2	6	0	87	280.324	5	↓ MOL2 SDF SMILES Flexibase

62999879

Analogs

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Popular Name: (2S)-2-phenyl-2-(tetrahydropyran-4-ylamino)ethanol (2S)-2-phenyl-2-(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)	1.42	2.67	-37.29	3	3	1	46	222.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	1.86	-4.79	2	3	0	41	221.3	4	↓ MOL2 SDF SMILES Flexibase

62999880

Analogs

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Popular Name: (2R)-2-phenyl-2-(tetrahydropyran-4-ylamino)ethanol (2R)-2-phenyl-2-(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)	1.42	2.67	-37.33	3	3	1	46	222.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	1.63	-4.16	2	3	0	41	221.3	4	↓ MOL2 SDF SMILES Flexibase

63011303

Analogs

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Popular Name: N-[(4-amino-3-fluoro-phenyl)methyl]-N-methyl-tetrahydropyran-4-amine N-[(4-amino-3-fluoro-phenyl)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)	1.69	5	-39.22	3	3	1	40	239.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.53	-4.3	2	3	0	38	238.306	3	↓ MOL2 SDF SMILES Flexibase

55016150

Analogs

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Popular Name: (1S)-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-propane-1,3-diamine (1S)-N-methyl-1-phenyl-N-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)	1.37	2.95	-45.38	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	5.14	-118.93	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase

55016153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-phenyl-N-tetrahydropyran-4-yl-propane-1,3-diamine (1R)-N-methyl-1-phenyl-N-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)	1.37	3.12	-50.81	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	5.07	-118.16	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase

55016883

Analogs

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Popular Name: (3R)-3-phenyl-3-(tetrahydropyran-4-ylamino)propanenitrile (3R)-3-phenyl-3-(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)	0.61	6.26	-45.72	2	3	1	50	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	5.48	-6.27	1	3	0	45	230.311	4	↓ MOL2 SDF SMILES Flexibase

55016886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-(tetrahydropyran-4-ylamino)propanenitrile (3S)-3-phenyl-3-(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)	0.61	6.26	-45.4	2	3	1	50	231.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	5.38	-8.13	1	3	0	45	230.311	4	↓ MOL2 SDF SMILES Flexibase

55020209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[methyl(tetrahydropyran-4-yl)amino]-3-phenyl-propanenitrile (3S)-3-[methyl(tetrahydropyran-4…

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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)	1.76	5.51	-6.04	0	3	0	36	244.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.28	-40.6	1	3	1	37	245.346	4	↓ MOL2 SDF SMILES Flexibase

55020211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[methyl(tetrahydropyran-4-yl)amino]-3-phenyl-propanenitrile (3R)-3-[methyl(tetrahydropyran-4…

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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)	1.76	4.95	-7.72	0	3	0	36	244.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.48	-41.32	1	3	1	37	245.346	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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