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ZINC Item

Suppliers, Protomers, & Similar Substances

55412273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-fluorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(4-fluorophenyl)-5-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)	2.77	7.74	-28.83	2	6	0	86	355.398	3	↓ MOL2 SDF SMILES Flexibase

55412274

Analogs

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Popular Name: (7R)-7-(4-fluorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(4-fluorophenyl)-5-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)	2.77	7.31	-23.69	2	6	0	86	355.398	3	↓ MOL2 SDF SMILES Flexibase

55412275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-fluorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(2-fluorophenyl)-5-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)	2.73	7.83	-22.94	2	6	0	86	355.398	3	↓ MOL2 SDF SMILES Flexibase

55412276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-fluorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(2-fluorophenyl)-5-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)	2.73	7.27	-26.28	2	6	0	86	355.398	3	↓ MOL2 SDF SMILES Flexibase

55412277

Analogs

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Popular Name: (7R)-7-(2-chlorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(2-chlorophenyl)-5-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)	3.24	7.88	-22.91	2	6	0	86	371.853	3	↓ MOL2 SDF SMILES Flexibase

55412278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-chlorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(2-chlorophenyl)-5-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)	3.24	7.65	-25.06	2	6	0	86	371.853	3	↓ MOL2 SDF SMILES Flexibase

55412279

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-chlorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(4-chlorophenyl)-5-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)	3.29	8.19	-28.14	2	6	0	86	371.853	3	↓ MOL2 SDF SMILES Flexibase

55412280

Analogs

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Popular Name: (7R)-7-(4-chlorophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(4-chlorophenyl)-5-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)	3.29	7.77	-23.22	2	6	0	86	371.853	3	↓ MOL2 SDF SMILES Flexibase

55412281

Analogs

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Popular Name: (7S)-7-(4-bromophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (7S)-7-(4-bromophenyl)-5-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)	3.42	8.3	-28.03	2	6	0	86	416.304	3	↓ MOL2 SDF SMILES Flexibase

55412282

Analogs

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Popular Name: (7R)-7-(4-bromophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (7R)-7-(4-bromophenyl)-5-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)	3.42	7.87	-23.12	2	6	0	86	416.304	3	↓ MOL2 SDF SMILES Flexibase

55412289

Analogs

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Popular Name: (7S)-7-(3-methoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbo (7S)-7-(3-methoxyphenyl)-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)	2.64	6.97	-32.06	2	7	0	95	367.434	4	↓ MOL2 SDF SMILES Flexibase

55412290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-methoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbo (7R)-7-(3-methoxyphenyl)-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)	2.64	6.54	-25.3	2	7	0	95	367.434	4	↓ MOL2 SDF SMILES Flexibase

55412291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-methoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbo (7S)-7-(2-methoxyphenyl)-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)	2.62	7.61	-26.58	2	7	0	95	367.434	4	↓ MOL2 SDF SMILES Flexibase

55412292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-methoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbo (7R)-7-(2-methoxyphenyl)-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)	2.62	6.61	-26.44	2	7	0	95	367.434	4	↓ MOL2 SDF SMILES Flexibase

55412293

Analogs

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Popular Name: (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(2,3-dimethoxyphenyl)-5-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)	2.43	7.37	-25.37	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-7-(2,3-dimethoxyphenyl)-5-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)	2.43	6.61	-28.82	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(3,4-dimethoxyphenyl)-5-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)	2.26	6.9	-32.6	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-7-(3,4-dimethoxyphenyl)-5-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)	2.26	6.44	-26.46	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2,4-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(2,4-dimethoxyphenyl)-5-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)	2.65	6.93	-26.84	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-7-(2,4-dimethoxyphenyl)-5-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)	2.65	5.92	-26.5	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(2,5-dimethoxyphenyl)-5-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)	2.65	6.9	-29.96	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,5-dimethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-7-(2,5-dimethoxyphenyl)-5-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)	2.65	5.92	-27.46	2	8	0	105	397.46	5	↓ MOL2 SDF SMILES Flexibase

55412301

Analogs

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Popular Name: (7R)-7-(4-ethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(4-ethoxyphenyl)-5-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)	3.04	7.15	-18.97	2	7	0	95	381.461	5	↓ MOL2 SDF SMILES Flexibase

55412302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-ethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(4-ethoxyphenyl)-5-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)	3.04	7.47	-24.31	2	7	0	95	381.461	5	↓ MOL2 SDF SMILES Flexibase

55412303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-ethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7R)-7-(2-ethoxyphenyl)-5-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)	2.99	7.25	-17.31	2	7	0	95	381.461	5	↓ MOL2 SDF SMILES Flexibase

55412304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-ethoxyphenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbox (7S)-7-(2-ethoxyphenyl)-5-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)	2.99	7.57	-26.21	2	7	0	95	381.461	5	↓ MOL2 SDF SMILES Flexibase

55412305

Analogs

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Popular Name: (7S)-7-(4-cyanophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (7S)-7-(4-cyanophenyl)-5-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)	2.36	8.07	-30.46	2	7	0	110	362.418	3	↓ MOL2 SDF SMILES Flexibase

55412306

Analogs

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Popular Name: (7R)-7-(4-cyanophenyl)-5-methyl-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (7R)-7-(4-cyanophenyl)-5-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)	2.36	7.63	-26	2	7	0	110	362.418	3	↓ MOL2 SDF SMILES Flexibase

55412307

Analogs

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Popular Name: (7R)-5-methyl-7-(m-tolyl)-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-5-methyl-7-(m-tolyl)-2-(2-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)	3.03	7.6	-17.25	2	6	0	86	351.435	3	↓ MOL2 SDF SMILES Flexibase

55412308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5-methyl-7-(m-tolyl)-2-(2-thienyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-5-methyl-7-(m-tolyl)-2-(2-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)	3.03	7.91	-23.82	2	6	0	86	351.435	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 408634
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 = 408634 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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