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ZINC Item

Suppliers, Protomers, & Similar Substances

19432647

Analogs

20851466
20851469

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-(4-ethoxyphenyl)-4,7-dihy…

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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)	1.18	8.19	-48.45	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19432649

Analogs

20851466
20851469

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-(4-ethoxyphenyl)-4,7-dihy…

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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)	1.18	8.19	-48.44	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19438626

Analogs

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Popular Name: (7S)-7-(3-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-(3-chlorophenyl)-4,7-dihy…

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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)	1.40	8.47	-50.37	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.93	-24.67	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19438628

Analogs

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Popular Name: (7R)-7-(3-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-(3-chlorophenyl)-4,7-dihy…

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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)	1.40	8.44	-45.71	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.9	-22.73	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19442082

Analogs

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Popular Name: (7S)-7-(2,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7S)-7-(2,4-dimethylphenyl)-4,7-…

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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)	1.57	9.14	-48.82	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.6	-21.73	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

19442084

Analogs

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Popular Name: (7R)-7-(2,4-dimethylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic (7R)-7-(2,4-dimethylphenyl)-4,7-…

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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)	1.57	9.2	-48.99	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.66	-21.98	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

53943863

Analogs

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Popular Name: (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-hydroxyphenyl)-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)	0.23	2.89	-26.45	3	7	0	106	271.28	2	↓ MOL2 SDF SMILES Flexibase

53943864

Analogs

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Popular Name: (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-hydroxyphenyl)-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)	0.23	2.44	-20.85	3	7	0	106	271.28	2	↓ MOL2 SDF SMILES Flexibase

1789377

Analogs

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Popular Name: (6S,7R)-7-(3,4-diethoxyphenyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-7-(3,4-diethoxyphenyl)-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)	1.11	6.36	-22.29	2	8	0	105	343.387	6	↓ MOL2 SDF SMILES Flexibase

1789385

Analogs

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Popular Name: (6S,7R)-7-(4-amoxy-3-methoxy-phenyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (6S,7R)-7-(4-amoxy-3-methoxy-phe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.8	-22.07	2	8	0	105	371.441	8	↓ MOL2 SDF SMILES Flexibase

1789436

Analogs

6778609

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(2-butoxyphenyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (6S,7R)-7-(2-butoxyphenyl)-5-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)	2.16	7.22	-22.08	2	7	0	95	327.388	6	↓ MOL2 SDF SMILES Flexibase

1791980

Analogs

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Popular Name: (6S,7R)-2-(butylthio)-5-methyl-7-(4-propoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (6S,7R)-2-(butylthio)-5-methyl-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)	4.00	9.06	-21.79	2	7	0	95	401.536	9	↓ MOL2 SDF SMILES Flexibase

1791983

Analogs

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Popular Name: (6S,7S)-2-(butylthio)-5-methyl-7-(4-propoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (6S,7S)-2-(butylthio)-5-methyl-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)	4.00	8.74	-16.43	2	7	0	95	401.536	9	↓ MOL2 SDF SMILES Flexibase

62909504

Analogs

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Popular Name: (7R)-7-(4-ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxami (7R)-7-(4-ethoxy-3-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.4	-22.67	2	8	0	105	329.36	5	↓ MOL2 SDF SMILES Flexibase

55412183

Analogs

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Popular Name: (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (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)	0.53	5.46	-21.77	2	8	0	105	315.333	4	↓ MOL2 SDF SMILES Flexibase

55412184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (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)	0.53	4.66	-24.83	2	8	0	105	315.333	4	↓ MOL2 SDF SMILES Flexibase

55412185

Analogs

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Popular Name: (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (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)	0.75	3.95	-23.54	2	8	0	105	315.333	4	↓ MOL2 SDF SMILES Flexibase

55412186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (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)	0.75	3.97	-23.61	2	8	0	105	315.333	4	↓ MOL2 SDF SMILES Flexibase

55412189

Analogs

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Popular Name: (7S)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-5-methyl-7-(3,4,5-trimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	5	-29.79	2	9	0	114	345.359	5	↓ MOL2 SDF SMILES Flexibase

55412190

Analogs

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Popular Name: (7R)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-5-methyl-7-(3,4,5-trimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.63	-20.26	2	9	0	114	345.359	5	↓ MOL2 SDF SMILES Flexibase

55412191

Analogs

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Popular Name: (7S)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-5-methyl-7-(2,4,5-trimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	4.91	-26.81	2	9	0	114	345.359	5	↓ MOL2 SDF SMILES Flexibase

55412192

Analogs

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Popular Name: (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-5-methyl-7-(2,4,5-trimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.34	3.89	-24.47	2	9	0	114	345.359	5	↓ MOL2 SDF SMILES Flexibase

55412311

Analogs

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Popular Name: (7S)-2-(3-hydroxypropyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamid (7S)-2-(3-hydroxypropyl)-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)	0.63	3.67	-28.16	3	7	0	106	313.361	5	↓ MOL2 SDF SMILES Flexibase

55412312

Analogs

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Popular Name: (7R)-2-(3-hydroxypropyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamid (7R)-2-(3-hydroxypropyl)-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)	0.63	3.23	-23.87	3	7	0	106	313.361	5	↓ MOL2 SDF SMILES Flexibase

55412313

Analogs

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Popular Name: (7S)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-7-(4-fluorophenyl)-2-(3-hyd…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	3.72	-28.66	3	7	0	106	331.351	5	↓ MOL2 SDF SMILES Flexibase

55412314

Analogs

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Popular Name: (7R)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-7-(2-chlorophenyl)-2-(3-hyd…

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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)	1.26	3.86	-22.88	3	7	0	106	347.806	5	↓ MOL2 SDF SMILES Flexibase

55412315

Analogs

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Popular Name: (7R)-7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(2,4-dichlorophenyl)-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)	1.92	4.39	-21.35	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412316

Analogs

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Popular Name: (7S)-7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(2,4-dichlorophenyl)-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)	1.92	4.15	-22.99	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412317

Analogs

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Popular Name: (7S)-7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(3,4-dichlorophenyl)-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)	1.92	4.63	-29.82	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412318

Analogs

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Popular Name: (7R)-7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(3,4-dichlorophenyl)-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)	1.92	4.41	-17.59	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412319

Analogs

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Popular Name: (7R)-7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(2,3-dichlorophenyl)-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)	1.89	4.34	-21.59	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412320

Analogs

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Popular Name: (7S)-7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(2,3-dichlorophenyl)-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)	1.89	4.09	-24.79	3	7	0	106	382.251	5	↓ MOL2 SDF SMILES Flexibase

55412326

Analogs

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Popular Name: (7S)-2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6 (7S)-2-(3-hydroxypropyl)-7-(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)	0.69	2.95	-28.85	3	8	0	116	343.387	6	↓ MOL2 SDF SMILES Flexibase

55412329

Analogs

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Popular Name: (7S)-7-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidi (7S)-7-(2,4-dimethoxyphenyl)-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)	0.67	2.92	-26.85	3	9	0	125	373.413	7	↓ MOL2 SDF SMILES Flexibase

55412330

Analogs

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Popular Name: (7R)-7-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidi (7R)-7-(2,4-dimethoxyphenyl)-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)	0.67	2.12	-20.71	3	9	0	125	373.413	7	↓ MOL2 SDF SMILES Flexibase

55412331

Analogs

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Popular Name: (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-7-(4-ethoxyphenyl)-2-(3-hyd…

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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)	1.06	3.16	-19.87	3	8	0	116	357.414	7	↓ MOL2 SDF SMILES Flexibase

55412332

Analogs

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Popular Name: (7S)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-7-(4-ethoxyphenyl)-2-(3-hyd…

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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)	1.06	3.83	-27.63	3	8	0	116	357.414	7	↓ MOL2 SDF SMILES Flexibase

55412333

Analogs

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Popular Name: (7R)-7-(4-ethoxy-3-methoxy-phenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]py (7R)-7-(4-ethoxy-3-methoxy-pheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.66	3.05	-21.11	3	9	0	125	387.44	8	↓ MOL2 SDF SMILES Flexibase

55412334

Analogs

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Popular Name: (7S)-7-(4-cyanophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(4-cyanophenyl)-2-(3-hydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	4.06	-30.32	3	8	0	130	338.371	5	↓ MOL2 SDF SMILES Flexibase

55412335

Analogs

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Popular Name: (7R)-2-(3-hydroxypropyl)-5-methyl-7-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxa (7R)-2-(3-hydroxypropyl)-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)	1.06	3.6	-18.05	3	7	0	106	327.388	5	↓ MOL2 SDF SMILES Flexibase

55412337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6 (7S)-7-(4-hydroxyphenyl)-2-(3-hy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.15	0.8	-30.3	4	8	0	127	329.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34149
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 = 34149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=34149&filter.purchasability=annotated

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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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