ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40339685

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.57	14.85	-11.53	1	5	0	58	463.581	6	↓ MOL2 SDF SMILES Flexibase

40339686

Analogs

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

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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)	6.57	15.22	-12.34	1	5	0	58	463.581	6	↓ MOL2 SDF SMILES Flexibase

40339737

Analogs

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Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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	14.68	-11.68	1	6	0	67	493.607	7	↓ MOL2 SDF SMILES Flexibase

40339738

Analogs

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Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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	15.1	-13.31	1	6	0	67	493.607	7	↓ MOL2 SDF SMILES Flexibase

40339779

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	7.20	15.43	-10.14	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40339780

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	7.20	15.8	-11.01	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40339819

Analogs

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

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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)	7.25	15.37	-12.11	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40339820

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	7.25	15.75	-12.61	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40341773

Analogs

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Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-5-cyc…

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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)	7.02	15.53	-11.32	1	5	0	58	477.608	6	↓ MOL2 SDF SMILES Flexibase

40341774

Analogs

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Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-5-cyc…

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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)	7.02	15.91	-12.21	1	5	0	58	477.608	6	↓ MOL2 SDF SMILES Flexibase

40341821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.61	15.33	-11.5	1	6	0	67	507.634	7	↓ MOL2 SDF SMILES Flexibase

40341822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.61	15.79	-13.14	1	6	0	67	507.634	7	↓ MOL2 SDF SMILES Flexibase

40341855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-[4-[(2-chlorophenyl)metho…

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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)	7.65	16.11	-10.05	1	5	0	58	512.053	6	↓ MOL2 SDF SMILES Flexibase

40341856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-4-[4-[(2-chlorophenyl)metho…

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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)	7.65	16.48	-10.87	1	5	0	58	512.053	6	↓ MOL2 SDF SMILES Flexibase

40341887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4R)-4-[4-[(4-chlorophenyl)metho…

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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)	7.69	16.05	-11.87	1	5	0	58	512.053	6	↓ MOL2 SDF SMILES Flexibase

40341888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (4S)-4-[4-[(4-chlorophenyl)metho…

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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)	7.69	16.43	-12.44	1	5	0	58	512.053	6	↓ MOL2 SDF SMILES Flexibase

40343801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-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)	7.25	15.37	-10.57	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40343802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-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)	7.25	15.74	-11.77	1	5	0	58	498.026	6	↓ MOL2 SDF SMILES Flexibase

40343827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-c]pyraz (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.84	15.19	-10.82	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

40343828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-c]pyraz (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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)	6.84	15.62	-12.84	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

40345797

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.62	14.15	-11.7	1	6	0	67	493.607	7	↓ MOL2 SDF SMILES Flexibase

40345798

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.62	14.53	-12.5	1	6	0	67	493.607	7	↓ MOL2 SDF SMILES Flexibase

40345831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4R)-4-(4-benzyloxy-3-methoxy-ph…

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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	13.96	-12.16	1	7	0	77	523.633	8	↓ MOL2 SDF SMILES Flexibase

40345832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyra (4S)-4-(4-benzyloxy-3-methoxy-ph…

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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	14.41	-13.64	1	7	0	77	523.633	8	↓ MOL2 SDF SMILES Flexibase

40345851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (4R)-4-[4-[(2-chlorophenyl)metho…

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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)	7.25	14.73	-10.54	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

40345852

Analogs

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Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (4S)-4-[4-[(2-chlorophenyl)metho…

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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)	7.25	15.1	-11.43	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

40345871

Analogs

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Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (4R)-4-[4-[(4-chlorophenyl)metho…

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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)	7.30	14.67	-12.06	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

40345872

Analogs

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Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (4S)-4-[4-[(4-chlorophenyl)metho…

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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)	7.30	15.04	-12.8	1	6	0	67	528.052	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20829
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 = 20829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20829&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": "20829"        

    });
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