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ZINC Item

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40344819

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4R)-4-(4-chlorophenyl)-5-[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)	5.20	12.05	-15.02	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344820

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(4-chlorophenyl)-5-[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)	5.20	12	-15.32	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344786

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.58	12.08	-11.21	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344785

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.58	12.13	-10.72	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344768

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(3-chlorophenyl)-5-[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)	5.17	11.99	-13.95	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344767

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4R)-4-(3-chlorophenyl)-5-[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)	5.17	12.05	-13.52	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344762

Analogs

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Popular Name: (4S)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-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)	5.53	12.79	-9.89	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344761

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-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)	5.53	12.86	-9.32	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344499

Analogs

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Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.95	11.34	-15.01	1	8	0	86	513.594	10	↓ MOL2 SDF SMILES Flexibase

40344495

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-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)	5.30	12.14	-11.4	1	6	0	67	453.542	8	↓ MOL2 SDF SMILES Flexibase

40344730

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.56	11.8	-10.17	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344729

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.56	12.28	-14.46	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344712

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4R)-4-(2-chlorophenyl)-5-[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)	5.15	11.71	-12.83	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344711

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4S)-4-(2-chlorophenyl)-5-[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)	5.15	12.04	-13.21	1	7	0	77	503.986	8	↓ MOL2 SDF SMILES Flexibase

40344708

Analogs

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Popular Name: (4R)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-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)	5.50	12.51	-9.01	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344707

Analogs

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Popular Name: (4S)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-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)	5.50	12.84	-9.14	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344678

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrro (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)	4.64	10.03	-15.96	2	8	0	97	499.567	9	↓ MOL2 SDF SMILES Flexibase

40344677

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrro (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)	4.64	9.22	-13.08	2	8	0	97	499.567	9	↓ MOL2 SDF SMILES Flexibase

40344662

Analogs

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Popular Name: (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydrop (4S)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.23	9.93	-18.05	2	9	0	106	529.593	10	↓ MOL2 SDF SMILES Flexibase

40344661

Analogs

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Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydrop (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.23	9.11	-15.1	2	9	0	106	529.593	10	↓ MOL2 SDF SMILES Flexibase

40344656

Analogs

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Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.59	10.73	-14.12	2	7	0	88	469.541	8	↓ MOL2 SDF SMILES Flexibase

40344655

Analogs

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Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (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)	4.59	9.92	-11.67	2	7	0	88	469.541	8	↓ MOL2 SDF SMILES Flexibase

40344626

Analogs

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Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.34	12.2	-12.5	1	7	0	77	483.568	9	↓ MOL2 SDF SMILES Flexibase

40344625

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.34	11.44	-11.26	1	7	0	77	483.568	9	↓ MOL2 SDF SMILES Flexibase

40344608

Analogs

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Popular Name: (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4S)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.93	12.1	-14.53	1	8	0	86	513.594	10	↓ MOL2 SDF SMILES Flexibase

40344607

Analogs

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Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4- (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.93	11.34	-13.22	1	8	0	86	513.594	10	↓ MOL2 SDF SMILES Flexibase

40344602

Analogs

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Popular Name: (4S)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.28	12.9	-10.8	1	6	0	67	453.542	8	↓ MOL2 SDF SMILES Flexibase

40344601

Analogs

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Popular Name: (4R)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.28	12.14	-9.8	1	6	0	67	453.542	8	↓ MOL2 SDF SMILES Flexibase

40344518

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.36	12.21	-14.64	1	7	0	77	483.568	9	↓ MOL2 SDF SMILES Flexibase

40344816

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.55	12.8	-11.22	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344815

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.55	12.86	-10.53	1	5	0	58	443.934	6	↓ MOL2 SDF SMILES Flexibase

40344517

Analogs

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Popular Name: (4R)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (4R)-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)	5.36	11.44	-12.91	1	7	0	77	483.568	9	↓ MOL2 SDF SMILES Flexibase

40344888

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4- (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)	6.21	12.31	-9.52	1	6	0	67	508.405	7	↓ MOL2 SDF SMILES Flexibase

40344887

Analogs

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Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4- (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)	6.21	12.79	-14.87	1	6	0	67	508.405	7	↓ MOL2 SDF SMILES Flexibase

40344496

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Popular Name: (4S)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	5.30	12.91	-12.73	1	6	0	67	453.542	8	↓ MOL2 SDF SMILES Flexibase

40344466

Analogs

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Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydro (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)	4.28	8.59	-16.05	2	9	0	106	515.566	9	↓ MOL2 SDF SMILES Flexibase

40344465

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Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydro (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)	4.28	8.58	-15.45	2	9	0	106	515.566	9	↓ MOL2 SDF SMILES Flexibase

40344570

Analogs

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Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrro (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)	4.95	12.1	-15.68	1	8	0	86	513.594	10	↓ MOL2 SDF SMILES Flexibase

40344569

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Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrro (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)	4.95	11.28	-13.3	1	8	0	86	513.594	10	↓ MOL2 SDF SMILES Flexibase

40344868

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Popular Name: (4R)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	6.16	13.02	-8.13	1	5	0	58	478.379	6	↓ MOL2 SDF SMILES Flexibase

40344867

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Popular Name: (4S)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-phenethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (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)	6.16	13.35	-8.57	1	5	0	58	478.379	6	↓ MOL2 SDF SMILES Flexibase

40344838

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Popular Name: (4S)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.61	12.09	-12.57	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40344837

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-c]py (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)	5.61	12.14	-11.97	1	6	0	67	473.96	7	↓ MOL2 SDF SMILES Flexibase

40336357

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Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.91	12.49	-13.3	1	6	0	67	453.542	7	↓ MOL2 SDF SMILES Flexibase

40336359

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Popular Name: (4S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.91	13.25	-14.47	1	6	0	67	453.542	7	↓ MOL2 SDF SMILES Flexibase

40336392

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Popular Name: (4R)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-[2-(4-methoxyphenyl)ethyl…

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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)	5.32	12.6	-11.34	1	5	0	58	423.516	6	↓ MOL2 SDF SMILES Flexibase

40336394

Analogs

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Popular Name: (4S)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-[2-(4-methoxyphenyl)ethyl…

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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)	5.32	13.35	-12.51	1	5	0	58	423.516	6	↓ MOL2 SDF SMILES Flexibase

40336451

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

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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)	4.77	13.74	-13.99	1	7	0	95	424.46	6	↓ MOL2 SDF SMILES Flexibase

40336453

Analogs

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

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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)	4.77	13.68	-15.27	1	7	0	95	424.46	6	↓ MOL2 SDF SMILES Flexibase

40336459

Analogs

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Popular Name: (4R)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4R)-5-[2-(3,4-dimethoxyphenyl)e…

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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)	4.42	12.93	-18.2	1	9	0	113	484.512	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17864
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 = 17864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
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