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ZINC Item

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64970644

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetamide N-[(3-chlorophenyl)methyl]-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)	2.67	9.1	-17.83	1	7	0	82	421.888	5	↓ MOL2 SDF SMILES Flexibase

64970666

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methoxyphenyl)methyl]acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	7.89	-18.52	1	8	0	91	417.469	6	↓ MOL2 SDF SMILES Flexibase

64970685

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-methoxyphenyl)methyl]acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	7.93	-19.46	1	8	0	91	417.469	6	↓ MOL2 SDF SMILES Flexibase

64970755

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-ethoxyphenyl)methyl]acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	8.85	-19.38	1	8	0	91	431.496	7	↓ MOL2 SDF SMILES Flexibase

64970759

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-ethoxy-4-methoxy-phenyl)methyl]a 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	8.7	-20.67	1	9	0	100	461.522	8	↓ MOL2 SDF SMILES Flexibase

64970768

Analogs

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetami N-[(3,4-dimethoxyphenyl)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)	1.67	7.79	-20.76	1	9	0	100	447.495	7	↓ MOL2 SDF SMILES Flexibase

64970771

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxy-3-methoxy-phenyl)methyl]a 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	8.7	-20.48	1	9	0	100	461.522	8	↓ MOL2 SDF SMILES Flexibase

64970773

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetami N-[(2,4-dimethoxyphenyl)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)	2.06	7.22	-20.16	1	9	0	100	447.495	7	↓ MOL2 SDF SMILES Flexibase

64970774

Analogs

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Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)acetami N-[(2,5-dimethoxyphenyl)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)	2.06	7.2	-20.22	1	9	0	100	447.495	7	↓ MOL2 SDF SMILES Flexibase

64970777

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxyphenyl)methyl]acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	8.81	-18.37	1	8	0	91	431.496	7	↓ MOL2 SDF SMILES Flexibase

64970785

Analogs

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Popular Name: 2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-(o-tolylmethyl)acetamide 2-(3,7-dimethyl-4-oxo-2-phenyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	9.38	-17.24	1	7	0	82	401.47	5	↓ MOL2 SDF SMILES Flexibase

64970831

Analogs

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Popular Name: (2S)-N-[(2-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2S)-N-[(2-chlorophenyl)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)	3.52	10.71	-15.62	1	7	0	82	449.942	6	↓ MOL2 SDF SMILES Flexibase

64970834

Analogs

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Popular Name: (2R)-N-[(2-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2R)-N-[(2-chlorophenyl)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)	3.52	10.71	-16.68	1	7	0	82	449.942	6	↓ MOL2 SDF SMILES Flexibase

64970837

Analogs

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Popular Name: (2S)-N-[(4-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2S)-N-[(4-chlorophenyl)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)	3.56	10.82	-15.45	1	7	0	82	449.942	6	↓ MOL2 SDF SMILES Flexibase

64970840

Analogs

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Popular Name: (2R)-N-[(4-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2R)-N-[(4-chlorophenyl)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)	3.56	10.82	-15.56	1	7	0	82	449.942	6	↓ MOL2 SDF SMILES Flexibase

64970885

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methoxyphenyl)methyl]butana (2S)-2-(3,7-dimethyl-4-oxo-2-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)	2.94	9.6	-16.73	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64970886

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-methoxyphenyl)methyl]butana (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.94	9.6	-16.72	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64970943

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]butana (2S)-2-(3,7-dimethyl-4-oxo-2-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)	2.92	9.6	-16.5	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64970946

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]butana (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.92	9.6	-17.25	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64971074

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-ethoxyphenyl)methyl]butanam (2S)-2-(3,7-dimethyl-4-oxo-2-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)	3.27	10.56	-16.69	1	8	0	91	459.55	8	↓ MOL2 SDF SMILES Flexibase

64971075

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-ethoxyphenyl)methyl]butanam (2R)-2-(3,7-dimethyl-4-oxo-2-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)	3.27	10.56	-17.38	1	8	0	91	459.55	8	↓ MOL2 SDF SMILES Flexibase

64971092

Analogs

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Popular Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2S)-N-[(3,4-dimethoxyphenyl)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)	2.53	9.5	-18.64	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971093

Analogs

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Popular Name: (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2R)-N-[(3,4-dimethoxyphenyl)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)	2.53	9.5	-19	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971096

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxy-3-methoxy-phenyl)met (2S)-2-(3,7-dimethyl-4-oxo-2-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)	2.91	10.42	-18.55	1	9	0	100	489.576	9	↓ MOL2 SDF SMILES Flexibase

64971098

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxy-3-methoxy-phenyl)met (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.91	10.42	-18.87	1	9	0	100	489.576	9	↓ MOL2 SDF SMILES Flexibase

64971100

Analogs

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Popular Name: (2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2S)-N-[(2,4-dimethoxyphenyl)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)	2.93	8.93	-17.51	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971101

Analogs

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Popular Name: (2R)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2R)-N-[(2,4-dimethoxyphenyl)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)	2.93	8.93	-18.32	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971102

Analogs

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Popular Name: (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2S)-N-[(2,5-dimethoxyphenyl)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)	2.93	8.91	-17.96	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971105

Analogs

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Popular Name: (2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)bu (2R)-N-[(2,5-dimethoxyphenyl)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)	2.93	8.91	-18.08	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

64971106

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxyphenyl)methyl]butanam (2S)-2-(3,7-dimethyl-4-oxo-2-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)	3.32	10.52	-16.48	1	8	0	91	459.55	8	↓ MOL2 SDF SMILES Flexibase

64971107

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxyphenyl)methyl]butanam (2R)-2-(3,7-dimethyl-4-oxo-2-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)	3.32	10.52	-16.5	1	8	0	91	459.55	8	↓ MOL2 SDF SMILES Flexibase

64971108

Analogs

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Popular Name: (2S)-N-[(4-dimethylaminophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl) (2S)-N-[(4-dimethylaminophenyl)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)	2.99	10.69	-16.24	1	8	0	85	458.566	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	11.47	-31.39	2	8	0	86	459.574	7	↓ MOL2 SDF SMILES Flexibase

64971111

Analogs

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Popular Name: (2R)-N-[(4-dimethylaminophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl) (2R)-N-[(4-dimethylaminophenyl)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)	2.99	10.69	-16.35	1	8	0	85	458.566	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	11.47	-31.57	2	8	0	86	459.574	7	↓ MOL2 SDF SMILES Flexibase

64971126

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-isopropoxyphenyl)methyl]but (2S)-2-(3,7-dimethyl-4-oxo-2-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)	3.68	11.15	-16.35	1	8	0	91	473.577	8	↓ MOL2 SDF SMILES Flexibase

64971127

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-isopropoxyphenyl)methyl]but (2R)-2-(3,7-dimethyl-4-oxo-2-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)	3.68	11.15	-16.57	1	8	0	91	473.577	8	↓ MOL2 SDF SMILES Flexibase

64971128

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Popular Name: (2R)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2R)-N-[(4-butoxyphenyl)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)	4.38	12.11	-16.22	1	8	0	91	487.604	10	↓ MOL2 SDF SMILES Flexibase

64971131

Analogs

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Popular Name: (2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)butanam (2S)-N-[(4-butoxyphenyl)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)	4.38	12.11	-16.21	1	8	0	91	487.604	10	↓ MOL2 SDF SMILES Flexibase

64971135

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethylphenyl)methyl]butanami (2R)-2-(3,7-dimethyl-4-oxo-2-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)	3.80	11.74	-15.31	1	7	0	82	443.551	7	↓ MOL2 SDF SMILES Flexibase

64971136

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethylphenyl)methyl]butanami (2S)-2-(3,7-dimethyl-4-oxo-2-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)	3.80	11.74	-15.18	1	7	0	82	443.551	7	↓ MOL2 SDF SMILES Flexibase

64971139

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Popular Name: (2S)-N-[(3-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propana (2S)-N-[(3-chlorophenyl)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	9.86	-15.61	1	7	0	82	435.915	5	↓ MOL2 SDF SMILES Flexibase

64971140

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Popular Name: (2R)-N-[(3-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propana (2R)-N-[(3-chlorophenyl)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	9.86	-16.22	1	7	0	82	435.915	5	↓ MOL2 SDF SMILES Flexibase

64971148

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Popular Name: (2S)-N-[(2-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propana (2S)-N-[(2-chlorophenyl)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)	3.01	9.76	-15.9	1	7	0	82	435.915	5	↓ MOL2 SDF SMILES Flexibase

64971149

Analogs

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Popular Name: (2R)-N-[(2-chlorophenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)propana (2R)-N-[(2-chlorophenyl)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)	3.01	9.76	-16.9	1	7	0	82	435.915	5	↓ MOL2 SDF SMILES Flexibase

64971271

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-fluorophenyl)methyl]propana (2S)-2-(3,7-dimethyl-4-oxo-2-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)	2.50	9.37	-16.65	1	7	0	82	419.46	5	↓ MOL2 SDF SMILES Flexibase

64971273

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-fluorophenyl)methyl]propana (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.50	9.37	-17.75	1	7	0	82	419.46	5	↓ MOL2 SDF SMILES Flexibase

64971275

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-ethoxyphenyl)methyl]propana (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.77	9.61	-17.51	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64971276

Analogs

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Popular Name: (2S)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(2-ethoxyphenyl)methyl]propana (2S)-2-(3,7-dimethyl-4-oxo-2-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)	2.77	9.61	-16.87	1	8	0	91	445.523	7	↓ MOL2 SDF SMILES Flexibase

64971293

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Popular Name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)pr (2S)-N-[(3,4-dimethoxyphenyl)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)	2.03	8.54	-18.86	1	9	0	100	461.522	7	↓ MOL2 SDF SMILES Flexibase

64971295

Analogs

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Popular Name: (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)pr (2R)-N-[(3,4-dimethoxyphenyl)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)	2.03	8.55	-19.23	1	9	0	100	461.522	7	↓ MOL2 SDF SMILES Flexibase

64971297

Analogs

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Popular Name: (2R)-2-(3,7-dimethyl-4-oxo-2-phenyl-pyrazolo[3,4-d]pyridazin-5-yl)-N-[(4-ethoxy-3-methoxy-phenyl)met (2R)-2-(3,7-dimethyl-4-oxo-2-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)	2.41	9.46	-18.91	1	9	0	100	475.549	8	↓ MOL2 SDF SMILES Flexibase

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