ZINC 12

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ZINC Item

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40339663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-5-(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)	5.32	13.29	-12.45	1	6	0	71	461.521	7	↓ MOL2 SDF SMILES Flexibase

40339664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-5-(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)	5.32	14.05	-12.69	1	6	0	71	461.521	7	↓ MOL2 SDF SMILES Flexibase

40339717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (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)	4.91	13.08	-12.95	1	7	0	81	491.547	8	↓ MOL2 SDF SMILES Flexibase

40339718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (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)	4.91	13.93	-14.19	1	7	0	81	491.547	8	↓ MOL2 SDF SMILES Flexibase

40339759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	5.95	14.27	-13.1	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40339760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	5.95	13.96	-14.2	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40339799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	6.00	14.21	-15.1	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40339800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyraz (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)	6.00	13.91	-15.9	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40341751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-benzyloxyphenyl)-5-(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)	5.77	14.37	-14.28	1	6	0	71	475.548	7	↓ MOL2 SDF SMILES Flexibase

40341752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-benzyloxyphenyl)-5-(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)	5.77	14.07	-15.4	1	6	0	71	475.548	7	↓ MOL2 SDF SMILES Flexibase

40341801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (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)	5.36	14.14	-14.47	1	7	0	81	505.574	8	↓ MOL2 SDF SMILES Flexibase

40341802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol (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)	5.36	13.94	-16.14	1	7	0	81	505.574	8	↓ MOL2 SDF SMILES Flexibase

40341837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]py (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)	6.40	14.95	-12.99	1	6	0	71	509.993	7	↓ MOL2 SDF SMILES Flexibase

40341838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]py (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)	6.40	14.64	-14.03	1	6	0	71	509.993	7	↓ MOL2 SDF SMILES Flexibase

40341869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]py (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)	6.44	14.89	-14.9	1	6	0	71	509.993	7	↓ MOL2 SDF SMILES Flexibase

40341870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-furylmethyl)-3-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]py (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)	6.44	14.59	-15.74	1	6	0	71	509.993	7	↓ MOL2 SDF SMILES Flexibase

40343781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-(2-furylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	6.00	13.81	-11.62	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40343782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-3-(4-chlorophenyl)-5-(2-furylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (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)	6.00	14.57	-12.07	1	6	0	71	495.966	7	↓ MOL2 SDF SMILES Flexibase

40345777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4R)-4-(4-benzyloxyphenyl)-5-(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)	5.37	12.99	-14.57	1	7	0	81	491.547	8	↓ MOL2 SDF SMILES Flexibase

40345778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4S)-4-(4-benzyloxyphenyl)-5-(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)	5.37	12.66	-15.75	1	7	0	81	491.547	8	↓ MOL2 SDF SMILES Flexibase

40345815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (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)	4.96	12.77	-15.12	1	8	0	90	521.573	9	↓ MOL2 SDF SMILES Flexibase

40345816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzyloxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c (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)	4.96	12.56	-16.57	1	8	0	90	521.573	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20803
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 = 20803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20803&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": "20803"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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