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ZINC Item

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40344577

Analogs

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Popular Name: (4R)-5-benzyl-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-benzyl-4-(4-ethoxy-3-meth…

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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)	4.49	10.74	-11.27	1	7	0	77	469.541	8	↓ MOL2 SDF SMILES Flexibase

40344526

Analogs

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

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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)	4.90	12.16	-12.28	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344525

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.90	10.95	-11.07	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344524

Analogs

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Popular Name: (4S)-5-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(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)	5.58	12.68	-12.45	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[(4-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-5-[(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)	5.58	11.46	-11.61	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-[(2-chlorophenyl)methyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(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)	5.53	12.51	-12.96	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344520

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(4-ethoxyphenyl)-5-[(4-fl…

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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)	5.06	12.23	-13.07	1	6	0	67	457.505	7	↓ MOL2 SDF SMILES Flexibase

40344794

Analogs

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

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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)	5.12	11.59	-9.65	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344793

Analogs

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

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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)	5.12	12.1	-9.29	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344792

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(4-ch…

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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)	5.80	12.11	-9.87	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344791

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(4-ch…

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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)	5.80	12.62	-9.5	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(2-ch…

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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)	5.75	12.7	-10.56	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344789

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(2-ch…

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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)	5.75	12.22	-8.26	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344788

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(3-chlorophenyl)-5-[(4-fl…

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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)	5.28	11.66	-10.47	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344787

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(3-chlorophenyl)-5-[(4-fl…

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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)	5.28	12.17	-10.18	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.18	10.89	-11.29	1	6	0	67	459.933	6	↓ MOL2 SDF SMILES Flexibase

40344779

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.18	11.38	-10.96	1	6	0	67	459.933	6	↓ MOL2 SDF SMILES Flexibase

40344776

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.57	12.27	-9.67	1	5	0	58	443.934	5	↓ MOL2 SDF SMILES Flexibase

40344775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.57	12.76	-9.27	1	5	0	58	443.934	5	↓ MOL2 SDF SMILES Flexibase

40344519

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(4-ethoxyphenyl)-5-[(4-fl…

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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)	5.06	11	-12.31	1	6	0	67	457.505	7	↓ MOL2 SDF SMILES Flexibase

40344738

Analogs

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

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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)	5.10	11.5	-8.77	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344737

Analogs

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

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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)	5.10	12.08	-9.16	1	5	0	58	429.907	5	↓ MOL2 SDF SMILES Flexibase

40344736

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(2-chlorophenyl)-5-[(4-ch…

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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)	5.77	12.02	-8.43	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344735

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(2-chlorophenyl)-5-[(4-ch…

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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)	5.77	12.6	-9.07	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344734

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(2-chlorophenyl)-5-[(2-ch…

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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)	5.73	12.65	-13.68	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344733

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(2-chlorophenyl)-5-[(2-ch…

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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)	5.73	12.37	-10.61	1	5	0	58	464.352	5	↓ MOL2 SDF SMILES Flexibase

40344732

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(2-chlorophenyl)-5-[(4-fl…

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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)	5.26	11.57	-8.94	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344731

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(2-chlorophenyl)-5-[(4-fl…

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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)	5.26	12.15	-9.59	1	5	0	58	447.897	5	↓ MOL2 SDF SMILES Flexibase

40344724

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.15	10.82	-10.25	1	6	0	67	459.933	6	↓ MOL2 SDF SMILES Flexibase

40344723

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-c]pyr (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)	5.15	11.52	-14.64	1	6	0	67	459.933	6	↓ MOL2 SDF SMILES Flexibase

40344720

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.54	12.21	-8.84	1	5	0	58	443.934	5	↓ MOL2 SDF SMILES Flexibase

40344719

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.54	12.9	-12.86	1	5	0	58	443.934	5	↓ MOL2 SDF SMILES Flexibase

40344686

Analogs

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Popular Name: (4S)-5-benzyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-5-benzyl-4-(3-ethoxy-4-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)	4.18	9.99	-13.63	2	7	0	88	455.514	7	↓ MOL2 SDF SMILES Flexibase

40344685

Analogs

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Popular Name: (4R)-5-benzyl-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-benzyl-4-(3-ethoxy-4-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)	4.18	8.68	-10.94	2	7	0	88	455.514	7	↓ MOL2 SDF SMILES Flexibase

40344684

Analogs

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Popular Name: (4S)-5-[(4-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (4S)-5-[(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)	4.86	10.51	-14.01	2	7	0	88	489.959	7	↓ MOL2 SDF SMILES Flexibase

40344683

Analogs

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Popular Name: (4R)-5-[(4-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (4R)-5-[(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)	4.86	9.2	-11.34	2	7	0	88	489.959	7	↓ MOL2 SDF SMILES Flexibase

40344682

Analogs

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Popular Name: (4S)-5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (4S)-5-[(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)	4.81	10.34	-14.41	2	7	0	88	489.959	7	↓ MOL2 SDF SMILES Flexibase

40344681

Analogs

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Popular Name: (4R)-5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (4R)-5-[(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)	4.81	9.19	-11.23	2	7	0	88	489.959	7	↓ MOL2 SDF SMILES Flexibase

40344680

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (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)	4.34	10.06	-14.7	2	7	0	88	473.504	7	↓ MOL2 SDF SMILES Flexibase

40344679

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo (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)	4.34	8.74	-12.04	2	7	0	88	473.504	7	↓ MOL2 SDF SMILES Flexibase

40344672

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrol (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)	4.24	9.29	-14.65	2	8	0	97	485.54	8	↓ MOL2 SDF SMILES Flexibase

40344671

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrol (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)	4.24	7.97	-12.5	2	8	0	97	485.54	8	↓ MOL2 SDF SMILES Flexibase

40344668

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]py (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)	4.63	10.66	-13.7	2	7	0	88	469.541	7	↓ MOL2 SDF SMILES Flexibase

40344667

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-(p-tolylmethyl)-1,4-dihydropyrrolo[3,4-c]py (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)	4.63	9.35	-11.04	2	7	0	88	469.541	7	↓ MOL2 SDF SMILES Flexibase

40344634

Analogs

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

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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)	4.87	12.15	-10.49	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344633

Analogs

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

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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)	4.87	10.95	-9.6	1	6	0	67	439.515	7	↓ MOL2 SDF SMILES Flexibase

40344632

Analogs

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Popular Name: (4S)-5-[(4-chlorophenyl)methyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(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)	5.55	12.67	-10.58	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344631

Analogs

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Popular Name: (4R)-5-[(4-chlorophenyl)methyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-5-[(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)	5.55	11.47	-9.46	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344630

Analogs

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Popular Name: (4S)-5-[(2-chlorophenyl)methyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-5-[(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)	5.50	12.51	-11.06	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344629

Analogs

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Popular Name: (4R)-5-[(2-chlorophenyl)methyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-5-[(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)	5.50	11.47	-10.16	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17873
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 = 17873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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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