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ZINC Item

Suppliers, Protomers, & Similar Substances

8980819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(3,4-dichlorophenyl)-2-(2,6,7,…

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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)	2.85	-1.54	-20.93	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980825

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-dimethylphenyl)-2-(2,6,7,…

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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	-0.36	-19.2	1	6	0	72	313.386	4	↓ MOL2 SDF SMILES Flexibase

8980827

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetam N-(4-bromo-2-fluoro-phenyl)-2-(2…

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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)	2.47	-1.24	-17.13	1	6	0	72	382.218	4	↓ MOL2 SDF SMILES Flexibase

8980831

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)aceta N-(2-chloro-4-fluoro-phenyl)-2-(…

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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)	2.33	-0.5	-17.03	1	6	0	72	337.767	4	↓ MOL2 SDF SMILES Flexibase

8980840

Analogs

8762509

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-diethylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-diethylphenyl)-2-(2,6,7,9…

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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	0.04	-19.14	1	6	0	72	341.44	6	↓ MOL2 SDF SMILES Flexibase

8980849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-fluorophenyl)-2-(2,6,7,9-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)	1.73	-0.52	-19.81	1	6	0	72	303.322	4	↓ MOL2 SDF SMILES Flexibase

8980856

Analogs

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Popular Name: ethyl ethyl

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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)	2.11	-0.17	-21.97	1	8	0	98	357.395	7	↓ MOL2 SDF SMILES Flexibase

8980858

Analogs

8980873

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Popular Name: N-(2,4-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,4-dichlorophenyl)-2-(2,6,7,…

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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)	2.85	-1.39	-16.85	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980863

Analogs

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Popular Name: N-(2,3-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,3-dichlorophenyl)-2-(2,6,7,…

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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)	2.82	-1.38	-17.42	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980865

Analogs

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Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)aceta N-(4-chloro-2-fluoro-phenyl)-2-(…

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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)	2.33	-0.63	-17.11	1	6	0	72	337.767	4	↓ MOL2 SDF SMILES Flexibase

8980870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)-N-(2,4,6-trimethylphenyl)-acetami 2-(2,6,7,9-tetrazabicyclo[4.3.0]…

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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)	1.83	-0.06	-19.25	1	6	0	72	327.413	4	↓ MOL2 SDF SMILES Flexibase

8980873

Analogs

8980858

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dichlorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(2,6-dichlorophenyl)-2-(2,6,7,…

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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)	2.82	-1.16	-20.09	1	6	0	72	354.222	4	↓ MOL2 SDF SMILES Flexibase

8980876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromo-4-methyl-phenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetam N-(2-bromo-4-methyl-phenyl)-2-(2…

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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	-1.47	-17.75	1	6	0	72	378.255	4	↓ MOL2 SDF SMILES Flexibase

8980879

Analogs

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Popular Name: N-(4-acetylphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-acetylphenyl)-2-(2,6,7,9-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)	1.46	-0.83	-22.18	1	7	0	89	327.369	5	↓ MOL2 SDF SMILES Flexibase

8980885

Analogs

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Popular Name: N-(4-ethoxyphenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(4-ethoxyphenyl)-2-(2,6,7,9-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)	2.00	-1.23	-20.92	1	7	0	81	329.385	6	↓ MOL2 SDF SMILES Flexibase

8980894

Analogs

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Popular Name: N-(3-fluorophenyl)-2-(2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-ylsulfanyl)acetamide N-(3-fluorophenyl)-2-(2,6,7,9-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)	1.70	-0.52	-21.94	1	6	0	72	303.322	4	↓ MOL2 SDF SMILES Flexibase

13254566

Analogs

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Popular Name: 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5,7-dimethyl-[1,2,4]tria…

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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)	2.15	8.76	-116.67	1	10	-2	152	399.388	6	↓ MOL2 SDF SMILES Flexibase

13270757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5,7-dimethyl-2-[2-[(2-methylsulfonylphenyl)amino]-2-oxo-ethyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyri 3-[5,7-dimethyl-2-[2-[(2-methyls…

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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)	1.36	8.23	-54.72	1	10	-1	146	462.533	8	↓ MOL2 SDF SMILES Flexibase

13270767

Analogs

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Popular Name: 3-[2-[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1 3-[2-[(1R)-2-[[4-(difluoromethyl…

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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)	3.45	12.21	-53.12	1	8	-1	112	480.542	9	↓ MOL2 SDF SMILES Flexibase

13270768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(1S)-2-[[4-(difluoromethylsulfanyl)phenyl]amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1 3-[2-[(1S)-2-[[4-(difluoromethyl…

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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)	3.45	12.19	-52.98	1	8	-1	112	480.542	9	↓ MOL2 SDF SMILES Flexibase

13270769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(1R)-2-[(2-chlorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1R)-2-[(2-chlorophenyl)am…

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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	11.56	-48.96	1	8	-1	112	432.913	7	↓ MOL2 SDF SMILES Flexibase

13270770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(1S)-2-[(2-chlorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1S)-2-[(2-chlorophenyl)am…

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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	11.57	-48.92	1	8	-1	112	432.913	7	↓ MOL2 SDF SMILES Flexibase

13270773

Analogs

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Popular Name: 3-[2-[(1R)-2-[(2,5-dimethylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1R)-2-[(2,5-dimethylpheny…

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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	12.44	-50.59	1	8	-1	112	426.522	7	↓ MOL2 SDF SMILES Flexibase

13270774

Analogs

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Popular Name: 3-[2-[(1S)-2-[(2,5-dimethylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1S)-2-[(2,5-dimethylpheny…

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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	12.45	-50.33	1	8	-1	112	426.522	7	↓ MOL2 SDF SMILES Flexibase

13270775

Analogs

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Popular Name: 3-[2-[(1R)-2-[(4-methoxy-2-nitro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1R)-2-[(4-methoxy-2-nitro…

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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	11.25	-50.93	1	12	-1	167	473.491	9	↓ MOL2 SDF SMILES Flexibase

13270776

Analogs

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Popular Name: 3-[2-[(1S)-2-[(4-methoxy-2-nitro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1S)-2-[(4-methoxy-2-nitro…

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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	11.17	-50.58	1	12	-1	167	473.491	9	↓ MOL2 SDF SMILES Flexibase

13270777

Analogs

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Popular Name: 3-[2-[(1R)-2-[(3-bromophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a 3-[2-[(1R)-2-[(3-bromophenyl)ami…

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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)	3.24	11.55	-48.89	1	8	-1	112	477.364	7	↓ MOL2 SDF SMILES Flexibase

13270778

Analogs

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Popular Name: 3-[2-[(1S)-2-[(3-bromophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a 3-[2-[(1S)-2-[(3-bromophenyl)ami…

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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)	3.24	11.56	-48.92	1	8	-1	112	477.364	7	↓ MOL2 SDF SMILES Flexibase

13270779

Analogs

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Popular Name: 3-[2-[(1R)-2-[(2,4-dimethylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1R)-2-[(2,4-dimethylpheny…

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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	12.44	-50.47	1	8	-1	112	426.522	7	↓ MOL2 SDF SMILES Flexibase

13270780

Analogs

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Popular Name: 3-[2-[(1S)-2-[(2,4-dimethylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1S)-2-[(2,4-dimethylpheny…

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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	12.45	-50.24	1	8	-1	112	426.522	7	↓ MOL2 SDF SMILES Flexibase

13270781

Analogs

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Popular Name: 3-[2-[(1R)-2-[(4-ethoxyphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1R)-2-[(4-ethoxyphenyl)am…

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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)	2.89	11.15	-51.37	1	9	-1	122	442.521	9	↓ MOL2 SDF SMILES Flexibase

13270782

Analogs

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Popular Name: 3-[2-[(1S)-2-[(4-ethoxyphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1S)-2-[(4-ethoxyphenyl)am…

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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)	2.89	11.12	-51.85	1	9	-1	122	442.521	9	↓ MOL2 SDF SMILES Flexibase

13270783

Analogs

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Popular Name: 3-[2-[(1R)-2-[(4-methoxyphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5 3-[2-[(1R)-2-[(4-methoxyphenyl)a…

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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)	2.52	10.22	-51.54	1	9	-1	122	428.494	8	↓ MOL2 SDF SMILES Flexibase

13270784

Analogs

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Popular Name: 3-[2-[(1S)-2-[(4-methoxyphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5 3-[2-[(1S)-2-[(4-methoxyphenyl)a…

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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)	2.52	10.2	-51.96	1	9	-1	122	428.494	8	↓ MOL2 SDF SMILES Flexibase

13270785

Analogs

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Popular Name: 3-[2-[(1R)-2-[(3-fluorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1R)-2-[(3-fluorophenyl)am…

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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)	2.60	10.99	-52.85	1	8	-1	112	416.458	7	↓ MOL2 SDF SMILES Flexibase

13270786

Analogs

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Popular Name: 3-[2-[(1S)-2-[(3-fluorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5- 3-[2-[(1S)-2-[(3-fluorophenyl)am…

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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)	2.60	11	-49.23	1	8	-1	112	416.458	7	↓ MOL2 SDF SMILES Flexibase

13270787

Analogs

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Popular Name: 3-[5,7-dimethyl-2-[(1R)-1-methyl-2-oxo-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-[1,2,4]tri 3-[5,7-dimethyl-2-[(1R)-1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	12.21	-49.24	1	8	-1	112	466.465	8	↓ MOL2 SDF SMILES Flexibase

13270788

Analogs

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Popular Name: 3-[5,7-dimethyl-2-[(1S)-1-methyl-2-oxo-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-[1,2,4]tri 3-[5,7-dimethyl-2-[(1S)-1-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	12.22	-48.97	1	8	-1	112	466.465	8	↓ MOL2 SDF SMILES Flexibase

13270789

Analogs

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Popular Name: 3-[2-[(1R)-2-[(3-chloro-2-methyl-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1R)-2-[(3-chloro-2-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	12.2	-48.93	1	8	-1	112	446.94	7	↓ MOL2 SDF SMILES Flexibase

13270790

Analogs

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Popular Name: 3-[2-[(1S)-2-[(3-chloro-2-methyl-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1S)-2-[(3-chloro-2-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	12.22	-48.86	1	8	-1	112	446.94	7	↓ MOL2 SDF SMILES Flexibase

13270791

Analogs

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Popular Name: 3-[2-[(1R)-2-[(2-isopropylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1 3-[2-[(1R)-2-[(2-isopropylphenyl…

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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)	3.45	13.08	-49.74	1	8	-1	112	440.549	8	↓ MOL2 SDF SMILES Flexibase

13270792

Analogs

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Popular Name: 3-[2-[(1S)-2-[(2-isopropylphenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1 3-[2-[(1S)-2-[(2-isopropylphenyl…

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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)	3.45	13.06	-49.58	1	8	-1	112	440.549	8	↓ MOL2 SDF SMILES Flexibase

13270793

Analogs

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Popular Name: 3-[2-[(1R)-2-[(3-chloro-4-fluoro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1R)-2-[(3-chloro-4-fluoro…

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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	11.5	-52	1	8	-1	112	450.903	7	↓ MOL2 SDF SMILES Flexibase

13270794

Analogs

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Popular Name: 3-[2-[(1S)-2-[(3-chloro-4-fluoro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1S)-2-[(3-chloro-4-fluoro…

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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	11.5	-52.33	1	8	-1	112	450.903	7	↓ MOL2 SDF SMILES Flexibase

13270795

Analogs

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Popular Name: 3-[2-[(1R)-2-[(4-chloro-2-fluoro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1R)-2-[(4-chloro-2-fluoro…

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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	11.55	-47.79	1	8	-1	112	450.903	7	↓ MOL2 SDF SMILES Flexibase

13270796

Analogs

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Popular Name: 3-[2-[(1S)-2-[(4-chloro-2-fluoro-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tri 3-[2-[(1S)-2-[(4-chloro-2-fluoro…

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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	11.56	-47.65	1	8	-1	112	450.903	7	↓ MOL2 SDF SMILES Flexibase

13270797

Analogs

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Popular Name: 3-[2-[(1R)-2-[(2-methoxy-5-methyl-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tr 3-[2-[(1R)-2-[(2-methoxy-5-methy…

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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)	2.89	11.01	-50.86	1	9	-1	122	442.521	8	↓ MOL2 SDF SMILES Flexibase

13270798

Analogs

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Popular Name: 3-[2-[(1S)-2-[(2-methoxy-5-methyl-phenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]tr 3-[2-[(1S)-2-[(2-methoxy-5-methy…

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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)	2.89	11.03	-50.66	1	9	-1	122	442.521	8	↓ MOL2 SDF SMILES Flexibase

13270801

Analogs

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Popular Name: 3-[2-[(1R)-2-[(2,4-difluorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1R)-2-[(2,4-difluoropheny…

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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)	2.71	11.1	-47.93	1	8	-1	112	434.448	7	↓ MOL2 SDF SMILES Flexibase

13270802

Analogs

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Popular Name: 3-[2-[(1S)-2-[(2,4-difluorophenyl)amino]-1-methyl-2-oxo-ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[ 3-[2-[(1S)-2-[(2,4-difluoropheny…

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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)	2.71	11.11	-47.85	1	8	-1	112	434.448	7	↓ MOL2 SDF SMILES Flexibase

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