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ZINC Item

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89263663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-difluoropyridin-2-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(3,5-difluoropyridin-2-yl)-2H-…

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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)	0.89	4.15	-48.62	0	6	-1	84	225.134	2	↓ MOL2 SDF SMILES Flexibase

89263659

Analogs

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Popular Name: 2-(3-fluoropyridin-2-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(3-fluoropyridin-2-yl)-2H-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)	0.58	4.08	-55.36	0	6	-1	84	207.144	2	↓ MOL2 SDF SMILES Flexibase

89263657

Analogs

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Popular Name: 2-(3,5-dichlorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(3,5-dichlorophenyl)-6-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)	2.84	8.12	-54.55	0	5	-1	75	298.105	2	↓ MOL2 SDF SMILES Flexibase

89263655

Analogs

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Popular Name: 2-(2-chlorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(2-chlorophenyl)-6-methyl-3-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)	1.98	7.8	-59.56	0	5	-1	75	263.66	2	↓ MOL2 SDF SMILES Flexibase

89263654

Analogs

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Popular Name: 2-(2,6-difluorophenyl)-2H-1,2,3-triazol-4-amine 2-(2,6-difluorophenyl)-2H-1,2,3-…

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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)	1.39	3.46	-12.81	2	4	0	57	196.16	1	↓ MOL2 SDF SMILES Flexibase

89263653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,6-dimethylpyrimidin-4-yl)-2H-1,2,3-triazole-4-carbonitrile 2-(2,6-dimethylpyrimidin-4-yl)-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)	0.27	4.05	-10.23	0	6	0	80	200.205	1	↓ MOL2 SDF SMILES Flexibase

89263651

Analogs

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Popular Name: 2-(2,6-dimethylpyrimidin-4-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(2,6-dimethylpyrimidin-4-yl)-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)	0.09	4.27	-49.19	0	7	-1	97	218.196	2	↓ MOL2 SDF SMILES Flexibase

89263649

Analogs

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Popular Name: 2-(2,6-dimethylpyrimidin-4-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid 2-(2,6-dimethylpyrimidin-4-yl)-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)	0.31	4.78	-46.09	0	7	-1	97	232.223	2	↓ MOL2 SDF SMILES Flexibase

89263647

Analogs

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Popular Name: ethyl 2-(2,6-dimethylpyrimidin-4-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylate ethyl 2-(2,6-dimethylpyrimidin-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)	0.94	5.75	-8.85	0	7	0	83	261.285	4	↓ MOL2 SDF SMILES Flexibase

89263644

Analogs

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Popular Name: 2-chloro-3-(4-ethyl-1,3-thiazol-2-yl)pyridine 2-chloro-3-(4-ethyl-1,3-thiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	5.83	-8.53	0	2	0	26	224.716	2	↓ MOL2 SDF SMILES Flexibase

89263640

Analogs

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Popular Name: 2-chloro-3-[4-(propan-2-yl)-1,3-thiazol-2-yl]pyridine 2-chloro-3-[4-(propan-2-yl)-1,3-…

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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)	3.80	6.3	-8.62	0	2	0	26	238.743	2	↓ MOL2 SDF SMILES Flexibase

89263639

Analogs

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Popular Name: ethyl 2-(6-chloropyridazin-3-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylate ethyl 2-(6-chloropyridazin-3-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)	1.83	4.72	-9.63	0	7	0	83	267.676	4	↓ MOL2 SDF SMILES Flexibase

89263636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-(6-chloropyridazin-3-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylate methyl 2-(6-chloropyridazin-3-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)	1.45	3.79	-9.99	0	7	0	83	253.649	3	↓ MOL2 SDF SMILES Flexibase

89263635

Analogs

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Popular Name: 2-(6-chloropyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(6-chloropyridazin-3-yl)-2H-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)	0.97	3.24	-49.86	0	7	-1	97	224.587	2	↓ MOL2 SDF SMILES Flexibase

89263632

Analogs

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Popular Name: methyl 2-(6-methoxypyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylate methyl 2-(6-methoxypyridazin-3-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)	0.61	1.09	-10.9	0	8	0	92	235.203	4	↓ MOL2 SDF SMILES Flexibase

89263629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methoxypyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(6-methoxypyridazin-3-yl)-2H-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)	0.35	1.05	-50.67	0	8	-1	106	220.168	3	↓ MOL2 SDF SMILES Flexibase

89263627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methylpyridazin-3-yl)-2H-1,2,3-triazole-4-carbonitrile 2-(6-methylpyridazin-3-yl)-2H-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)	0.19	3.22	-13.61	0	6	0	80	186.178	1	↓ MOL2 SDF SMILES Flexibase

89263625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 5-methyl-2-(6-methylpyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylate ethyl 5-methyl-2-(6-methylpyrida…

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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)	0.86	4.91	-12.11	0	7	0	83	247.258	4	↓ MOL2 SDF SMILES Flexibase

89263624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-(6-methylpyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid 5-methyl-2-(6-methylpyridazin-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)	0.23	3.93	-49.43	0	7	-1	97	218.196	2	↓ MOL2 SDF SMILES Flexibase

89263623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-methylpyridazin-3-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(6-methylpyridazin-3-yl)-2H-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)	0.01	3.43	-54.51	0	7	-1	97	204.169	2	↓ MOL2 SDF SMILES Flexibase

89263620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethylpyrimidin-2-yl)-2H-1,2,3-triazole-4-carboxylic acid 2-(4,6-dimethylpyrimidin-2-yl)-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)	0.42	5.55	-54.86	0	7	-1	97	218.196	2	↓ MOL2 SDF SMILES Flexibase

89263618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylate methyl 2-(4,6-dimethylpyrimidin-…

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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)	0.90	6.1	-13.51	0	7	0	83	247.258	3	↓ MOL2 SDF SMILES Flexibase

89263616

Analogs

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Popular Name: ethyl 2-(5-chloropyrimidin-2-yl)-5-methyl-2H-1,2,3-triazole-4-carboxylate ethyl 2-(5-chloropyrimidin-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)	1.44	6.3	-9.4	0	7	0	83	267.676	4	↓ MOL2 SDF SMILES Flexibase

89263615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-6-methylpyridin-2-yl)-5-methyl-2H-1,2,3-triazole-4-carbohydrazide 2-(5-chloro-6-methylpyridin-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)	0.56	1.8	-10.26	3	7	0	99	266.692	2	↓ MOL2 SDF SMILES Flexibase

89263612

Analogs

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Popular Name: 2-(3,5-dichloropyridin-2-yl)-5-methyl-2H-1,2,3-triazole-4-carbohydrazide 2-(3,5-dichloropyridin-2-yl)-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)	0.95	1.94	-9.16	3	7	0	99	287.11	2	↓ MOL2 SDF SMILES Flexibase

89263610

Analogs

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Popular Name: 2-(2,6-difluorophenyl)-4-nitro-2H-1,2,3-triazole 2-(2,6-difluorophenyl)-4-nitro-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)	1.86	6.41	-12.02	0	6	0	77	226.142	2	↓ MOL2 SDF SMILES Flexibase

89263609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-3-(4-methyl-5-nitro-2H-1,2,3-triazol-2-yl)pyridine 2-chloro-3-(4-methyl-5-nitro-2H-…

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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)	1.37	5.45	-9.19	0	7	0	89	239.622	2	↓ MOL2 SDF SMILES Flexibase

89263607

Analogs

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Popular Name: 2-(2-chloropyridin-3-yl)-4-phenylthiazole 2-(2-chloropyridin-3-yl)-4-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)	4.19	8.09	-10.79	0	2	0	26	272.76	2	↓ MOL2 SDF SMILES Flexibase

89263605

Analogs

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Popular Name: 4-(5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine 4-(5-(pyridin-2-yl)-1,2,4-oxadia…

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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)	0.52	0.09	-11.45	2	8	0	117	230.187	2	↓ MOL2 SDF SMILES Flexibase

89263603

Analogs

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Popular Name: 2-(4-methoxyphenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(4-methoxyphenyl)-6-methyl-3-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)	1.19	6.41	-59.53	0	6	-1	84	259.241	3	↓ MOL2 SDF SMILES Flexibase

89263601

Analogs

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Popular Name: 2-(4-fluorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(4-fluorophenyl)-6-methyl-3-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)	1.30	7.17	-56.03	0	5	-1	75	247.205	2	↓ MOL2 SDF SMILES Flexibase

89263592

Analogs

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Popular Name: 2-(4-bromophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(4-bromophenyl)-6-methyl-3-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)	1.94	7.72	-55.92	0	5	-1	75	308.111	2	↓ MOL2 SDF SMILES Flexibase

89263589

Analogs

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Popular Name: 6-methyl-3-oxo-2-(p-tolyl)-2,3-dihydropyridazine-4-carboxylic acid 6-methyl-3-oxo-2-(p-tolyl)-2,3-d…

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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	7.77	-60	0	5	-1	75	243.242	2	↓ MOL2 SDF SMILES Flexibase

89263585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(4-chlorophenyl)-6-methyl-3-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)	1.81	7.62	-56.06	0	5	-1	75	263.66	2	↓ MOL2 SDF SMILES Flexibase

89263584

Analogs

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Popular Name: 2-(2,4-dichlorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(2,4-dichlorophenyl)-6-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)	2.63	8.32	-54.6	0	5	-1	75	298.105	2	↓ MOL2 SDF SMILES Flexibase

89263583

Analogs

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Popular Name: 2-(3,4-dichlorophenyl)-6-methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid 2-(3,4-dichlorophenyl)-6-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)	2.63	8.07	-52.98	0	5	-1	75	298.105	2	↓ MOL2 SDF SMILES Flexibase

89263580

Analogs

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Popular Name: 2-(5-bromo-2-methylbenzo[d]oxazol-7-yl)acetonitrile 2-(5-bromo-2-methylbenzo[d]oxazo…

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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	3.92	-11.58	0	3	0	50	251.083	1	↓ MOL2 SDF SMILES Flexibase

89263578

Analogs

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Popular Name: 2-(5-chloro-2-methylbenzo[d]oxazol-7-yl)acetonitrile 2-(5-chloro-2-methylbenzo[d]oxaz…

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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)	2.50	3.82	-11.75	0	3	0	50	206.632	1	↓ MOL2 SDF SMILES Flexibase

89263575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-fluoro-2-methylbenzo[d]oxazol-7-yl)acetonitrile 2-(5-fluoro-2-methylbenzo[d]oxaz…

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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)	1.98	3.39	-12.29	0	3	0	50	190.177	1	↓ MOL2 SDF SMILES Flexibase

89263573

Analogs

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Popular Name: 2-(2-methylbenzo[d]oxazol-7-yl)acetonitrile 2-(2-methylbenzo[d]oxazol-7-yl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	3.32	-13.42	0	3	0	50	172.187	1	↓ MOL2 SDF SMILES Flexibase

89263571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-bromobenzo[d]oxazol-7-yl)acetonitrile 2-(5-bromobenzo[d]oxazol-7-yl)ac…

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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)	2.41	3.17	-12.01	0	3	0	50	237.056	1	↓ MOL2 SDF SMILES Flexibase

89263569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-fluorobenzo[d]oxazol-7-yl)acetonitrile 2-(5-fluorobenzo[d]oxazol-7-yl)a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	2.63	-12.73	0	3	0	50	176.15	1	↓ MOL2 SDF SMILES Flexibase

89263567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzo[d]oxazol-7-yl)acetonitrile 2-(benzo[d]oxazol-7-yl)acetonitrile

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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)	1.64	2.56	-13.27	0	3	0	50	158.16	1	↓ MOL2 SDF SMILES Flexibase

89263566

Analogs

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Popular Name: 4-(5-(2,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine 4-(5-(2,5-dichlorophenyl)-1,2,4-…

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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)	2.95	2.93	-7.05	2	7	0	104	298.089	2	↓ MOL2 SDF SMILES Flexibase

89263564

Analogs

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Popular Name: 4-(5-(tert-butyl)-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine 4-(5-(tert-butyl)-1,2,4-oxadiazo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	0.81	-6.71	2	7	0	104	209.209	2	↓ MOL2 SDF SMILES Flexibase

89263563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine 4-(5-cyclopropyl-1,2,4-oxadiazol…

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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	0.49	-7.37	2	7	0	104	193.166	2	↓ MOL2 SDF SMILES Flexibase

89263560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine 4-(5-isopropyl-1,2,4-oxadiazol-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)	1.03	0.28	-6.93	2	7	0	104	195.182	2	↓ MOL2 SDF SMILES Flexibase

89263558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dichlorophenyl)-1,2,5-oxadiazol-3-amine 4-(2,5-dichlorophenyl)-1,2,5-oxa…

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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)	2.96	4.26	-8.61	2	4	0	65	230.054	1	↓ MOL2 SDF SMILES Flexibase

89263556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-((4-methyl-1,2,5-oxadiazol-3-yl)oxy)butan-2-amine 1-((4-methyl-1,2,5-oxadiazol-3-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)	0.54	-1.01	-48.05	3	5	1	76	172.208	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	-1.31	-5.35	2	5	0	74	171.2	4	↓ MOL2 SDF SMILES Flexibase

89263555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-((4-methyl-1,2,5-oxadiazol-3-yl)oxy)butan-2-amine 1-((4-methyl-1,2,5-oxadiazol-3-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)	0.54	-1.01	-48.22	3	5	1	76	172.208	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	-1.37	-5.52	2	5	0	74	171.2	4	↓ MOL2 SDF SMILES Flexibase

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