ZINC 12

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ZINC Item

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35622638

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.01	10.61	-23.03	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622640

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2S)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.01	10.62	-22.95	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622642

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4S)-1-ethyl-2,5-dioxo-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)	3.01	10.51	-24.15	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35622644

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylmethy (2R)-2-[(4R)-1-ethyl-2,5-dioxo-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)	3.01	10.52	-24.13	2	8	0	95	436.512	7	↓ MOL2 SDF SMILES Flexibase

35635860

Analogs

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Popular Name: (2S)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4R)-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)	3.80	9.32	-20.67	2	8	0	95	470.957	7	↓ MOL2 SDF SMILES Flexibase

35635862

Analogs

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Popular Name: (2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4R)-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)	3.80	9.86	-22.1	2	8	0	95	470.957	7	↓ MOL2 SDF SMILES Flexibase

35635864

Analogs

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Popular Name: (2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4S)-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)	3.80	8.94	-23.74	2	8	0	95	470.957	7	↓ MOL2 SDF SMILES Flexibase

35635866

Analogs

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Popular Name: (2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4S)-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)	3.80	9.38	-23.22	2	8	0	95	470.957	7	↓ MOL2 SDF SMILES Flexibase

35635916

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-f (2S)-2-[(4S)-1-ethyl-4-(3-nitrop…

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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)	3.48	10.46	-25.88	2	11	0	141	495.536	9	↓ MOL2 SDF SMILES Flexibase

35635918

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-f (2S)-2-[(4R)-1-ethyl-4-(3-nitrop…

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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)	3.48	10.47	-26.96	2	11	0	141	495.536	9	↓ MOL2 SDF SMILES Flexibase

35635920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-f (2R)-2-[(4S)-1-ethyl-4-(3-nitrop…

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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)	3.48	11	-28.34	2	11	0	141	495.536	9	↓ MOL2 SDF SMILES Flexibase

35635923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-f (2R)-2-[(4R)-1-ethyl-4-(3-nitrop…

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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)	3.48	11.01	-27.06	2	11	0	141	495.536	9	↓ MOL2 SDF SMILES Flexibase

35636123

Analogs

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Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylme (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.57	-23.21	2	8	0	95	422.485	6	↓ MOL2 SDF SMILES Flexibase

35636125

Analogs

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Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylme (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.58	-22.96	2	8	0	95	422.485	6	↓ MOL2 SDF SMILES Flexibase

35636127

Analogs

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Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylme (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.57	-23.9	2	8	0	95	422.485	6	↓ MOL2 SDF SMILES Flexibase

35636130

Analogs

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Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-(p-tolyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-furylme (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	8.58	-24.21	2	8	0	95	422.485	6	↓ MOL2 SDF SMILES Flexibase

35636318

Analogs

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Popular Name: (2S)-N-(2-furylmethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrro (2S)-N-(2-furylmethyl)-2-[(4S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	7.55	-24.15	2	8	0	95	462.428	6	↓ MOL2 SDF SMILES Flexibase

35636320

Analogs

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Popular Name: (2R)-N-(2-furylmethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrro (2R)-N-(2-furylmethyl)-2-[(4S)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	7.55	-26.68	2	8	0	95	462.428	6	↓ MOL2 SDF SMILES Flexibase

35636322

Analogs

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Popular Name: (2S)-N-(2-furylmethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrro (2S)-N-(2-furylmethyl)-2-[(4R)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	7.54	-25.87	2	8	0	95	462.428	6	↓ MOL2 SDF SMILES Flexibase

35636324

Analogs

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Popular Name: (2R)-N-(2-furylmethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrro (2R)-N-(2-furylmethyl)-2-[(4R)-1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	7.54	-25.06	2	8	0	95	462.428	6	↓ MOL2 SDF SMILES Flexibase

35636522

Analogs

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Popular Name: 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7.36	-21.69	2	8	0	95	462.428	7	↓ MOL2 SDF SMILES Flexibase

35636523

Analogs

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Popular Name: 2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7.36	-23.17	2	8	0	95	462.428	7	↓ MOL2 SDF SMILES Flexibase

35636614

Analogs

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Popular Name: (2S)-2-[(4S)-1-allyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2S)-2-[(4S)-1-allyl-4-(3-fluoro…

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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)	3.42	10.74	-23.28	2	8	0	95	466.513	8	↓ MOL2 SDF SMILES Flexibase

35636616

Analogs

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Popular Name: (2R)-2-[(4S)-1-allyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2R)-2-[(4S)-1-allyl-4-(3-fluoro…

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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)	3.42	10.75	-24.18	2	8	0	95	466.513	8	↓ MOL2 SDF SMILES Flexibase

35636618

Analogs

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Popular Name: (2S)-2-[(4R)-1-allyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2S)-2-[(4R)-1-allyl-4-(3-fluoro…

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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)	3.42	10.76	-23.72	2	8	0	95	466.513	8	↓ MOL2 SDF SMILES Flexibase

35636620

Analogs

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Popular Name: (2R)-2-[(4R)-1-allyl-4-(3-fluorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2R)-2-[(4R)-1-allyl-4-(3-fluoro…

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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)	3.42	10.77	-24.06	2	8	0	95	466.513	8	↓ MOL2 SDF SMILES Flexibase

35636964

Analogs

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Popular Name: 2-[(4S)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4S)-1-allyl-2,5-dioxo-4-[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	7.91	-21.65	2	8	0	95	474.439	8	↓ MOL2 SDF SMILES Flexibase

35636965

Analogs

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Popular Name: 2-[(4R)-1-allyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl] 2-[(4R)-1-allyl-2,5-dioxo-4-[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	7.91	-22.87	2	8	0	95	474.439	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18620
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 = 18620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18620&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": "18620"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations