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ZINC Item

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40344581

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-ethoxyphenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.17	-12.04	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase

40344530

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4S)-4-(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)	3.25	10.27	-16.45	1	8	0	90	470.529	8	↓ MOL2 SDF SMILES Flexibase

40344529

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4R)-4-(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)	3.25	8.98	-13.56	1	8	0	90	470.529	8	↓ MOL2 SDF SMILES Flexibase

40344796

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(4-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	9.95	-12.27	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344795

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(4-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	10.32	-10.85	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344742

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.95	-10.3	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344741

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.31	-10.14	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344688

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(2-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	9.63	-8.69	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344687

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(2-chlorophenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	10.3	-9.82	1	6	0	71	430.895	5	↓ MOL2 SDF SMILES Flexibase

40344636

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4S)-4-(3-ethoxy-4-hydroxy-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)	2.94	8.2	-16.75	2	8	0	101	456.502	7	↓ MOL2 SDF SMILES Flexibase

40344635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c] (4R)-4-(3-ethoxy-4-hydroxy-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)	2.94	6.9	-13.2	2	8	0	101	456.502	7	↓ MOL2 SDF SMILES Flexibase

40344476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(4-ethoxyphenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	10.38	-15.3	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase

40344582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-ethoxyphenyl)-3-(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	10.37	-13.17	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase

40344899

Analogs

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Popular Name: (4R)-4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-(3,4-dichlorophenyl)-3-(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.77	-10.53	1	6	0	71	465.34	5	↓ MOL2 SDF SMILES Flexibase

40344848

Analogs

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-(2,4-dichlorophenyl)-3-(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.15	-8.31	1	6	0	71	465.34	5	↓ MOL2 SDF SMILES Flexibase

40344847

Analogs

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Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-4-(2,4-dichlorophenyl)-3-(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.81	-9.27	1	6	0	71	465.34	5	↓ MOL2 SDF SMILES Flexibase

40336412

Analogs

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Popular Name: (4R)-4-(4-nitrophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-nitrophenyl)-3-phenyl-…

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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)	3.13	11.21	-14.33	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase

40336413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-nitrophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-nitrophenyl)-3-phenyl-…

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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)	3.13	10.86	-16.96	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase

40336515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-nitrophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-nitrophenyl)-3-phenyl-…

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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)	3.11	11.21	-12.43	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase

40336517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-nitrophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-nitrophenyl)-3-phenyl-…

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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)	3.11	10.85	-11.66	1	8	0	108	411.421	5	↓ MOL2 SDF SMILES Flexibase

40336618

Analogs

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Popular Name: (4R)-4-(4-hydroxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-hydroxyphenyl)-3-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)	2.69	7.65	-12.04	2	6	0	82	382.423	4	↓ MOL2 SDF SMILES Flexibase

40336620

Analogs

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Popular Name: (4S)-4-(4-hydroxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-hydroxyphenyl)-3-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)	2.69	7.29	-12.97	2	6	0	82	382.423	4	↓ MOL2 SDF SMILES Flexibase

40336718

Analogs

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Popular Name: (4R)-4-(4-ethylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethylphenyl)-3-phenyl-…

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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)	4.09	10.98	-12.3	1	5	0	62	394.478	5	↓ MOL2 SDF SMILES Flexibase

40336720

Analogs

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Popular Name: (4S)-4-(4-ethylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethylphenyl)-3-phenyl-…

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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)	4.09	12.29	-13.22	1	5	0	62	394.478	5	↓ MOL2 SDF SMILES Flexibase

40336820

Analogs

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Popular Name: (4R)-4-(4-isopropylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-isopropylphenyl)-3-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)	4.68	11.57	-12.37	1	5	0	62	408.505	5	↓ MOL2 SDF SMILES Flexibase

40336823

Analogs

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Popular Name: (4S)-4-(4-isopropylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-isopropylphenyl)-3-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)	4.68	12.78	-13.1	1	5	0	62	408.505	5	↓ MOL2 SDF SMILES Flexibase

40336922

Analogs

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Popular Name: (4R)-4-(4-methoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-methoxyphenyl)-3-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)	3.23	8.95	-13.86	1	6	0	71	396.45	5	↓ MOL2 SDF SMILES Flexibase

40336924

Analogs

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Popular Name: (4S)-4-(4-methoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-methoxyphenyl)-3-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)	3.23	10.16	-15.27	1	6	0	71	396.45	5	↓ MOL2 SDF SMILES Flexibase

40337028

Analogs

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Popular Name: (4R)-4-(4-methylsulfanylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-methylsulfanylphenyl)-…

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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)	3.61	10.66	-13.39	1	5	0	62	412.518	5	↓ MOL2 SDF SMILES Flexibase

40337030

Analogs

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Popular Name: (4S)-4-(4-methylsulfanylphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-methylsulfanylphenyl)-…

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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)	3.61	11.88	-14.9	1	5	0	62	412.518	5	↓ MOL2 SDF SMILES Flexibase

40337137

Analogs

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Popular Name: (4S)-4-(2,4-dimethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dimethoxyphenyl)-3-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)	3.21	8.76	-11.85	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337139

Analogs

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Popular Name: (4R)-4-(2,4-dimethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dimethoxyphenyl)-3-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)	3.21	9.68	-16.71	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337231

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Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3,4-dimethoxyphenyl)-3-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)	2.82	8.76	-13.38	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337233

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Popular Name: (4S)-4-(3,4-dimethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3,4-dimethoxyphenyl)-3-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)	2.82	10.05	-16.34	1	7	0	80	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337330

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazo (4R)-4-(4-hydroxy-3,5-dimethoxy-…

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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	6.89	-14.97	2	8	0	101	442.475	6	↓ MOL2 SDF SMILES Flexibase

40337332

Analogs

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Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazo (4S)-4-(4-hydroxy-3,5-dimethoxy-…

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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	7.86	-18.37	2	8	0	101	442.475	6	↓ MOL2 SDF SMILES Flexibase

40337438

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxyphenyl)-3-phenyl…

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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)	3.61	9.87	-13.6	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase

40337440

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxyphenyl)-3-phenyl…

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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)	3.61	11.08	-15.01	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase

40337548

Analogs

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(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)	3.20	9.68	-13.14	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase

40337551

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(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)	3.20	10.97	-16.21	1	7	0	80	440.503	7	↓ MOL2 SDF SMILES Flexibase

40337652

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-3-phenyl…

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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)	3.58	9.87	-11.46	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase

40337654

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Popular Name: (4S)-4-(3-ethoxyphenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxyphenyl)-3-phenyl…

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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)	3.58	11.07	-12.54	1	6	0	71	410.477	6	↓ MOL2 SDF SMILES Flexibase

40337760

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-4-(3-ethoxy-4-hydroxy-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)	2.89	7.61	-12.87	2	7	0	91	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337762

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-4-(3-ethoxy-4-hydroxy-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)	2.89	8.9	-16.6	2	7	0	91	426.476	6	↓ MOL2 SDF SMILES Flexibase

40337861

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2-chlorophenyl)-3-phenyl…

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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	11.2	-12.26	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

40337863

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Popular Name: (4R)-4-(2-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2-chlorophenyl)-3-phenyl…

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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	10.34	-8.14	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

40337969

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Popular Name: (4R)-4-(3-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-3-phenyl…

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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)	3.83	11.01	-9.37	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

40337971

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Popular Name: (4S)-4-(3-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-3-phenyl…

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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)	3.83	10.65	-9.59	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

40338077

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Popular Name: (4R)-4-(4-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-3-phenyl…

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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)	3.85	11.02	-10.46	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

40338079

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Popular Name: (4S)-4-(4-chlorophenyl)-3-phenyl-5-(3-pyridylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-chlorophenyl)-3-phenyl…

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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)	3.85	10.65	-11.78	1	5	0	62	400.869	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17911
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 = 17911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17911&filter.purchasability=annotated

Embed Link to Results

<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', {
        "ring.id": "17911"        

    });
</script>

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