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ZINC Item

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21534797

Analogs

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Popular Name: 2-(sec-butyl)phenyl 2-((7-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a][1,3,5]triazin-4-yl)thio)acetate 2-(sec-butyl)phenyl 2-((7-oxo-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)	4.65	13.71	-14.36	1	7	0	89	434.521	8	↓ MOL2 SDF SMILES Flexibase

21534801

Analogs

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Popular Name: 2-(sec-butyl)phenyl 2-((7-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a][1,3,5]triazin-4-yl)thio)acetate 2-(sec-butyl)phenyl 2-((7-oxo-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)	4.65	13.71	-14.34	1	7	0	89	434.521	8	↓ MOL2 SDF SMILES Flexibase

21537139

Analogs

15732545

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Popular Name: 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]sulfanyl-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-7 4-[2-(3,4-dihydro-2H-quinolin-1-…

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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)	3.90	11.55	-18.56	1	7	0	83	417.494	4	↓ MOL2 SDF SMILES Flexibase

21537140

Analogs

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Popular Name: N-benzyl-N-methyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-benzyl-N-methyl-2-[(7-oxo-2-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)	3.09	11.17	-17.58	1	7	0	83	405.483	6	↓ MOL2 SDF SMILES Flexibase

21537142

Analogs

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Popular Name: 2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropyl-acetamide 2-[(7-oxo-2-phenyl-6H-pyrazolo[5…

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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	10.61	-15.67	1	7	0	83	385.493	8	↓ MOL2 SDF SMILES Flexibase

21537144

Analogs

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Popular Name: N-ethyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]-N-phenyl-acetamide N-ethyl-2-[(7-oxo-2-phenyl-6H-py…

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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)	3.77	11.51	-17.29	1	7	0	83	405.483	6	↓ MOL2 SDF SMILES Flexibase

21537146

Analogs

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Popular Name: N-methyl-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]-N-phenyl-acetamide N-methyl-2-[(7-oxo-2-phenyl-6H-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)	3.39	10.67	-17.85	1	7	0	83	391.456	5	↓ MOL2 SDF SMILES Flexibase

21537148

Analogs

9640670

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Popular Name: 4-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-7-one 4-[2-(4-methyl-1-piperidyl)-2-ox…

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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	9.84	-16.06	1	7	0	83	383.477	4	↓ MOL2 SDF SMILES Flexibase

21537150

Analogs

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Popular Name: N-ethyl-N-(m-tolyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-ethyl-N-(m-tolyl)-2-[(7-oxo-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)	4.19	12.18	-17.28	1	7	0	83	419.51	6	↓ MOL2 SDF SMILES Flexibase

21537152

Analogs

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Popular Name: N-(2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-(2-methoxyphenyl)-2-[(7-oxo-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)	3.16	8.36	-16.61	2	8	0	101	407.455	6	↓ MOL2 SDF SMILES Flexibase

21537154

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]acetamide N-(3-methoxyphenyl)-2-[(7-oxo-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)	3.18	8.21	-18.03	2	8	0	101	407.455	6	↓ MOL2 SDF SMILES Flexibase

21537156

Analogs

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Popular Name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl N-(5-methyl-1,3,4-thiadiazol-2-y…

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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)	1.58	7.11	-25.9	2	9	0	118	399.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	5.33	-102.88	0	9	-2	127	397.445	5	↓ MOL2 SDF SMILES Flexibase

21537158

Analogs

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Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl] N-(5-ethyl-1,3,4-thiadiazol-2-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)	2.15	7.87	-25.46	2	9	0	118	413.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.09	-102.96	0	9	-2	127	411.472	6	↓ MOL2 SDF SMILES Flexibase

21537160

Analogs

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Popular Name: 2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl 2-[(7-oxo-2-phenyl-6H-pyrazolo[5…

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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)	2.65	8.63	-25.11	2	9	0	118	427.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.85	-102.66	0	9	-2	127	425.499	7	↓ MOL2 SDF SMILES Flexibase

21537162

Analogs

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Popular Name: N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfan N-(5-isobutyl-1,3,4-thiadiazol-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)	2.90	9.12	-25.03	2	9	0	118	441.542	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.46	-103.31	0	9	-2	127	439.526	7	↓ MOL2 SDF SMILES Flexibase

21537164

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-(4-methoxyphenyl)-2-[[2-(o-tol…

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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	9.39	-18.25	2	8	0	101	421.482	6	↓ MOL2 SDF SMILES Flexibase

21537166

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamid N-(3,4-dimethylphenyl)-2-[[2-(o-…

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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)	4.37	11.32	-17.11	2	7	0	92	419.51	5	↓ MOL2 SDF SMILES Flexibase

21537168

Analogs

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Popular Name: 2-methyl-7-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]thiadiaz 2-methyl-7-[[2-(o-tolyl)-7-oxo-6…

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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	9.92	-21.77	1	9	0	110	437.51	4	↓ MOL2 SDF SMILES Flexibase

21537170

Analogs

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Popular Name: 4-[(2-methyl-7-oxo-isoxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-2-(o-tolyl)-6H-pyrazolo[5,1-f][1,3 4-[(2-methyl-7-oxo-isoxazolo[2,3…

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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)	3.20	10.67	-21.09	1	9	0	111	420.454	4	↓ MOL2 SDF SMILES Flexibase

21537172

Analogs

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Popular Name: N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sul N-(5-isobutyl-1,3,4-thiadiazol-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)	3.76	7.78	-23.14	2	9	0	118	455.569	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.30	10.31	-24.44	2	9	0	118	455.569	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	7.83	-104.12	0	9	-2	127	453.553	7	↓ MOL2 SDF SMILES Flexibase

21537174

Analogs

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Popular Name: 2-[[2-(o-tolyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-thiazol-2-yl-acetamide 2-[[2-(o-tolyl)-7-oxo-6H-pyrazol…

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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	8.67	-21.59	2	8	0	105	398.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.17	-99.07	0	8	-2	114	396.457	5	↓ MOL2 SDF SMILES Flexibase

21537176

Analogs

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Popular Name: N-ethyl-2-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-phenyl-acetamide N-ethyl-2-[[7-oxo-2-(p-tolyl)-6H…

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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)	4.22	12.19	-17.06	1	7	0	83	419.51	6	↓ MOL2 SDF SMILES Flexibase

21537178

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-(3-methoxyphenyl)-2-[[7-oxo-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)	3.63	8.9	-20.49	2	8	0	101	421.482	6	↓ MOL2 SDF SMILES Flexibase

21537180

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide N-(4-methoxyphenyl)-2-[[7-oxo-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)	3.65	8.89	-18.57	2	8	0	101	421.482	6	↓ MOL2 SDF SMILES Flexibase

21537181

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamid N-(3,4-dimethylphenyl)-2-[[7-oxo…

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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)	4.42	10.82	-17.45	2	7	0	92	419.51	5	↓ MOL2 SDF SMILES Flexibase

21537183

Analogs

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Popular Name: 4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3, 4-[(3-methyl-5-oxo-thiazolo[3,2-…

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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)	3.70	10.98	-17.44	1	8	0	97	436.522	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	11.38	-50.37	2	8	1	99	437.53	4	↓ MOL2 SDF SMILES Flexibase

21537185

Analogs

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Popular Name: 7-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-propyl-[1,3,4]thiadiaz 7-[[7-oxo-2-(p-tolyl)-6H-pyrazol…

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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)	3.93	10.99	-21.35	1	9	0	110	465.564	6	↓ MOL2 SDF SMILES Flexibase

21537187

Analogs

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Popular Name: 2-cyclopropyl-7-[[7-oxo-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]thi 2-cyclopropyl-7-[[7-oxo-2-(p-tol…

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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	10.98	-20.83	1	9	0	110	463.548	5	↓ MOL2 SDF SMILES Flexibase

21537189

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-[2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]tr 2-(2-chlorophenyl)-4-[2-[(2R)-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)	4.35	12.54	-17.45	1	7	0	83	451.939	4	↓ MOL2 SDF SMILES Flexibase

21537191

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-[2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]tr 2-(2-chlorophenyl)-4-[2-[(2S)-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)	4.35	12.53	-17.43	1	7	0	83	451.939	4	↓ MOL2 SDF SMILES Flexibase

21537193

Analogs

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Popular Name: 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(4-fluorophenyl)aceta 2-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.94	9.94	-21.26	2	7	0	92	429.864	5	↓ MOL2 SDF SMILES Flexibase

21537195

Analogs

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Popular Name: 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acet 2-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.81	9.16	-20.19	2	8	0	101	441.9	6	↓ MOL2 SDF SMILES Flexibase

21537197

Analogs

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Popular Name: 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acet 2-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.84	9.17	-21.04	2	8	0	101	441.9	6	↓ MOL2 SDF SMILES Flexibase

21537199

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5- 2-(2-chlorophenyl)-4-[(3-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)	3.88	11.25	-19.39	1	8	0	97	456.94	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.65	-53	2	8	1	99	457.948	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	9.01	-45.67	2	8	1	99	457.948	4	↓ MOL2 SDF SMILES Flexibase

21537201

Analogs

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Popular Name: 7-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,3,4]t 7-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.04	9.68	-24.14	1	9	0	110	457.928	4	↓ MOL2 SDF SMILES Flexibase

21537203

Analogs

9640753

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Popular Name: 7-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-ethyl-[1,3,4]th 7-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	3.61	10.51	-23.76	1	9	0	110	471.955	5	↓ MOL2 SDF SMILES Flexibase

21537205

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-[(2-methyl-7-oxo-isoxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-6H-pyrazolo[1,5 2-(2-chlorophenyl)-4-[(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)	3.43	10.43	-23.48	1	9	0	111	440.872	4	↓ MOL2 SDF SMILES Flexibase

21537207

Analogs

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Popular Name: 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(5-methyl-1,3,4-thiad 2-[[2-(2-chlorophenyl)-7-oxo-6H-…

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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)	2.21	8.06	-28.27	2	9	0	118	433.906	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.03	-104.79	0	9	-2	127	431.89	5	↓ MOL2 SDF SMILES Flexibase

21537209

Analogs

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Popular Name: 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(5-methyl-1,3,4-thiad 2-[[2-(4-chlorophenyl)-7-oxo-6H-…

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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)	2.26	7.63	-25.42	2	9	0	118	433.906	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5.84	-98.24	0	9	-2	127	431.89	5	↓ MOL2 SDF SMILES Flexibase

21537211

Analogs

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Popular Name: 2-(2-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-yl-ethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one 2-(2-fluorophenyl)-4-(2-oxo-2-py…

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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)	2.21	8.72	-19.91	1	7	0	83	373.413	4	↓ MOL2 SDF SMILES Flexibase

21537213

Analogs

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Popular Name: 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-methyl-N-phenyl-aceta 2-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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)	3.51	10.93	-21.54	1	7	0	83	409.446	5	↓ MOL2 SDF SMILES Flexibase

21537215

Analogs

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Popular Name: 2-(2-fluorophenyl)-4-[2-[(2R)-2-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]tr 2-(2-fluorophenyl)-4-[2-[(2R)-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)	3.05	10.11	-19.05	1	7	0	83	401.467	4	↓ MOL2 SDF SMILES Flexibase

21537217

Analogs

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Popular Name: 2-(2-fluorophenyl)-4-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]tr 2-(2-fluorophenyl)-4-[2-[(2S)-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)	3.05	10.1	-18.99	1	7	0	83	401.467	4	↓ MOL2 SDF SMILES Flexibase

21537219

Analogs

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Popular Name: N-ethyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-(m-tolyl)acet N-ethyl-2-[[2-(2-fluorophenyl)-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)	4.31	12.44	-21.03	1	7	0	83	437.5	6	↓ MOL2 SDF SMILES Flexibase

21537221

Analogs

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Popular Name: N-cyclohexyl-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]-N-methyl-a N-cyclohexyl-2-[[2-(2-fluorophen…

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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)	3.72	10.81	-20.14	1	7	0	83	415.494	5	↓ MOL2 SDF SMILES Flexibase

21537222

Analogs

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Popular Name: 2-(2-fluorophenyl)-4-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]t 2-(2-fluorophenyl)-4-[(5-oxothia…

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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)	3.14	9.96	-21.79	1	8	0	97	426.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	10.37	-56.07	2	8	1	99	427.466	4	↓ MOL2 SDF SMILES Flexibase

21537224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluorophenyl)-4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5- 2-(2-fluorophenyl)-4-[(3-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)	3.37	10.56	-20.74	1	8	0	97	440.485	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	10.96	-54.81	2	8	1	99	441.493	4	↓ MOL2 SDF SMILES Flexibase

21537226

Analogs

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Popular Name: 7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-methyl-[1,3,4]t 7-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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	8.99	-25.56	1	9	0	110	441.473	4	↓ MOL2 SDF SMILES Flexibase

21537228

Analogs

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Popular Name: 2-ethyl-7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-[1,3,4]th 2-ethyl-7-[[2-(2-fluorophenyl)-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)	3.09	9.82	-25.2	1	9	0	110	455.5	5	↓ MOL2 SDF SMILES Flexibase

21537230

Analogs

9640934

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanylmethyl]-2-propyl-[1,3,4]t 7-[[2-(2-fluorophenyl)-7-oxo-6H-…

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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	10.57	-24.71	1	9	0	110	469.527	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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