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ZINC Item

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67226410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-dimethylaminophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyri N-(4-dimethylaminophenyl)-2-[7-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)	3.71	11.45	-17.86	1	8	0	85	470.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	12.21	-82.09	2	8	0	86	471.463	6	↓ MOL2 SDF SMILES Flexibase

67226420

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin- N-(3-methoxyphenyl)-2-[7-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)	3.64	10.34	-20.04	1	8	0	91	457.412	6	↓ MOL2 SDF SMILES Flexibase

67226422

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-[2-(trifluor 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	4.46	12.34	-14.54	1	7	0	81	495.383	6	↓ MOL2 SDF SMILES Flexibase

67226424

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)	4.16	12.61	-19.1	1	9	0	108	499.449	8	↓ MOL2 SDF SMILES Flexibase

67226426

Analogs

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Popular Name: N-ethyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-phen N-ethyl-2-[7-methyl-3-oxo-5-[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)	4.23	13.49	-16.82	0	7	0	73	455.44	6	↓ MOL2 SDF SMILES Flexibase

67226438

Analogs

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Popular Name: N-(4-isopropylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidi N-(4-isopropylphenyl)-2-[7-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)	5.12	12.96	-16.63	1	7	0	81	469.467	6	↓ MOL2 SDF SMILES Flexibase

67226439

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(3-chlorophenyl)-2-[7-methyl-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)	4.27	11.56	-18.03	1	7	0	81	461.831	5	↓ MOL2 SDF SMILES Flexibase

67226441

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(2-ethoxyphenyl)-2-[7-methyl-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)	4.00	11.4	-15.97	1	8	0	91	471.439	7	↓ MOL2 SDF SMILES Flexibase

67226443

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)	4.29	12.93	-15.67	1	9	0	108	499.449	8	↓ MOL2 SDF SMILES Flexibase

67226447

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(2,4,6-trime 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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	13.28	-16.19	1	7	0	81	469.467	5	↓ MOL2 SDF SMILES Flexibase

67226448

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(2,6-dimethylphenyl)-2-[7-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)	3.48	12.57	-15.98	1	7	0	81	455.44	5	↓ MOL2 SDF SMILES Flexibase

67226450

Analogs

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Popular Name: N-methyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-phe N-methyl-2-[7-methyl-3-oxo-5-[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)	3.86	12.73	-17.43	0	7	0	73	441.413	5	↓ MOL2 SDF SMILES Flexibase

67226452

Analogs

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Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]p 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)	4.38	11.67	-13.53	1	7	0	81	479.821	5	↓ MOL2 SDF SMILES Flexibase

67226454

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]p N-(3-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)	4.38	11.61	-18.81	1	7	0	81	479.821	5	↓ MOL2 SDF SMILES Flexibase

67226456

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(3-methylsul 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	4.02	12.06	-19.62	1	7	0	81	473.48	6	↓ MOL2 SDF SMILES Flexibase

67226458

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]py N-(2-ethyl-6-methyl-phenyl)-2-[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)	3.94	13.31	-15.9	1	7	0	81	469.467	6	↓ MOL2 SDF SMILES Flexibase

67226461

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(4-chlorophenyl)-2-[7-methyl-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)	4.29	11.56	-16.48	1	7	0	81	461.831	5	↓ MOL2 SDF SMILES Flexibase

67226463

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimi N-(3,4-dimethoxyphenyl)-2-[7-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)	3.26	10.24	-19.64	1	9	0	100	487.438	7	↓ MOL2 SDF SMILES Flexibase

67226470

Analogs

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Popular Name: N-(2,5-difluorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(2,5-difluorophenyl)-2-[7-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)	3.87	11.22	-15.94	1	7	0	81	463.366	5	↓ MOL2 SDF SMILES Flexibase

67226471

Analogs

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Popular Name: N-(3-acetylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(3-acetylphenyl)-2-[7-methyl-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)	3.49	11.53	-25.74	1	8	0	98	469.423	6	↓ MOL2 SDF SMILES Flexibase

67226485

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(2,3-dimethylphenyl)-2-[7-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)	4.41	12.43	-16.95	1	7	0	81	455.44	5	↓ MOL2 SDF SMILES Flexibase

67226489

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f] N-(2-methoxy-5-methyl-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)	4.04	11.13	-16.5	1	8	0	91	471.439	6	↓ MOL2 SDF SMILES Flexibase

67226497

Analogs

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Popular Name: N-(4-butylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2- N-(4-butylphenyl)-2-[7-methyl-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)	5.48	14.04	-16.73	1	7	0	81	483.494	8	↓ MOL2 SDF SMILES Flexibase

67226498

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-[4-(trifluor 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	4.51	12.04	-16.98	1	7	0	81	495.383	6	↓ MOL2 SDF SMILES Flexibase

67226501

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(3,4-dimethylphenyl)-2-[7-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)	4.44	12.27	-17.11	1	7	0	81	455.44	5	↓ MOL2 SDF SMILES Flexibase

67226503

Analogs

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Popular Name: N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(3,5-dichlorophenyl)-2-[7-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)	4.89	12.07	-15.87	1	7	0	81	496.276	5	↓ MOL2 SDF SMILES Flexibase

49401346

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]ace N-(2,6-dimethylphenyl)-2-[5-(4-f…

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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)	2.74	11.63	-16.09	1	7	0	81	405.433	4	↓ MOL2 SDF SMILES Flexibase

49401349

Analogs

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Popular Name: 2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(2-methoxyphenyl)acetam 2-[5-(4-fluorophenyl)-7-methyl-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)	2.89	9.54	-16.38	1	8	0	91	407.405	5	↓ MOL2 SDF SMILES Flexibase

49401352

Analogs

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Popular Name: N-(4-cyanophenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetamid N-(4-cyanophenyl)-2-[5-(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)	2.63	10.51	-19.01	1	8	0	105	402.389	4	↓ MOL2 SDF SMILES Flexibase

49401354

Analogs

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Popular Name: N-(2-fluorophenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetami N-(2-fluorophenyl)-2-[5-(4-fluor…

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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)	3.00	10.22	-14.96	1	7	0	81	395.369	4	↓ MOL2 SDF SMILES Flexibase

49401360

Analogs

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Popular Name: N-(3-chloro-2-fluoro-phenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2- N-(3-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)	3.63	10.72	-14.3	1	7	0	81	429.814	4	↓ MOL2 SDF SMILES Flexibase

49401373

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[7-methyl-3-oxo-5-(p-tolyl)-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetamide N-(2,6-dimethylphenyl)-2-[7-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)	3.03	12.36	-17.49	1	7	0	81	401.47	4	↓ MOL2 SDF SMILES Flexibase

49407055

Analogs

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Popular Name: N-(4-fluorophenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetamide N-(4-fluorophenyl)-2-(7-methyl-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)	2.88	10.1	-18.43	1	7	0	81	377.379	4	↓ MOL2 SDF SMILES Flexibase

49407057

Analogs

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Popular Name: N-(2-chlorophenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetamide N-(2-chlorophenyl)-2-(7-methyl-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)	3.35	10.66	-15.78	1	7	0	81	393.834	4	↓ MOL2 SDF SMILES Flexibase

49407060

Analogs

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Popular Name: 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetam 2-(7-methyl-3-oxo-5-phenyl-[1,2,…

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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)	3.59	11.04	-20.85	1	7	0	81	427.386	5	↓ MOL2 SDF SMILES Flexibase

49407064

Analogs

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Popular Name: N-(5-fluoro-2-methyl-phenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetami N-(5-fluoro-2-methyl-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)	3.26	10.98	-20.9	1	7	0	81	391.406	4	↓ MOL2 SDF SMILES Flexibase

49407067

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetami N-(5-chloro-2-methyl-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)	3.77	11.42	-19.63	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

49407070

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetami N-(2-chloro-4-methyl-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)	3.77	11.31	-15.5	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

49407073

Analogs

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Popular Name: 2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(p-tolyl)acetamide 2-[5-(4-methoxyphenyl)-7-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)	3.22	10.01	-18.74	1	8	0	91	403.442	5	↓ MOL2 SDF SMILES Flexibase

49407076

Analogs

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Popular Name: N-(3-isopropylphenyl)-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]ace N-(3-isopropylphenyl)-2-[5-(4-me…

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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)	4.26	11.27	-18.35	1	8	0	91	431.496	6	↓ MOL2 SDF SMILES Flexibase

49407079

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]ac N-(2,6-dimethylphenyl)-2-[5-(4-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)	2.64	10.88	-17.83	1	8	0	91	417.469	5	↓ MOL2 SDF SMILES Flexibase

49407082

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-y N-(4-bromo-2-fluoro-phenyl)-2-[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)	3.78	10.84	-13.49	1	7	0	81	474.265	4	↓ MOL2 SDF SMILES Flexibase

49407085

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(o-tolyl)acetamide 2-[5-(3-chlorophenyl)-7-methyl-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)	3.77	11.42	-17.2	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

49407088

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(p-tolyl)acetamide 2-[5-(3-chlorophenyl)-7-methyl-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)	3.82	11.22	-17.23	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

49407091

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(2-fluorophenyl)acetami 2-[5-(3-chlorophenyl)-7-methyl-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)	3.49	10.66	-17.03	1	7	0	81	411.824	4	↓ MOL2 SDF SMILES Flexibase

49407093

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(5-fluoro-2-methyl-phen 2-[5-(3-chlorophenyl)-7-methyl-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)	3.91	11.49	-19.86	1	7	0	81	425.851	4	↓ MOL2 SDF SMILES Flexibase

49407108

Analogs

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Popular Name: N-(3-cyanophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetamide N-(3-cyanophenyl)-2-[7-(methoxym…

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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)	2.42	9.46	-24.43	1	9	0	114	414.425	6	↓ MOL2 SDF SMILES Flexibase

49407111

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-y 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)	3.46	9.75	-16.22	1	8	0	91	441.85	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 377754
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 377754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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