ZINC 12

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)	3.29	10.29	-12.87	1	5	0	75	389.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.08	-44.57	0	5	-1	81	388.472	3	↓ MOL2 SDF SMILES Flexibase

66447085

Analogs

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Popular Name: 2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(3-methoxyphenyl)-4-oxo-thiazolidin-2-ylidene]propanedin 2-[(5Z)-5-[(2,3-dimethylphenyl)m…

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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)	4.22	11.1	-10.25	0	5	0	79	387.464	3	↓ MOL2 SDF SMILES Flexibase

66447117

Analogs

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Popular Name: 2-[(5Z)-3-(2-cyanophenyl)-5-[(2,3-dimethylphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]propanedinit 2-[(5Z)-3-(2-cyanophenyl)-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)	3.89	12.41	-11.34	0	5	0	93	382.448	2	↓ MOL2 SDF SMILES Flexibase

66447135

Analogs

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Popular Name: 2-[(5Z)-5-[(2,3-dimethylphenyl)methylene]-3-(3-ethynylphenyl)-4-oxo-thiazolidin-2-ylidene]propanedin 2-[(5Z)-5-[(2,3-dimethylphenyl)m…

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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)	3.92	12.99	-10.4	0	4	0	70	381.46	2	↓ MOL2 SDF SMILES Flexibase

41465304

Analogs

41465357
41107769

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Popular Name: 2-[(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]propanedin 2-[(5Z)-3-(2,6-dimethylphenyl)-5…

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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)	4.45	11.85	-10.17	0	5	0	79	387.464	3	↓ MOL2 SDF SMILES Flexibase

41465306

Analogs

41465361
7554772

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Popular Name: 2-[(5E)-5-[(2,6-difluorophenyl)methylene]-3-(2,6-dimethylphenyl)-4-oxo-thiazolidin-2-ylidene]propane 2-[(5E)-5-[(2,6-difluorophenyl)m…

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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	12.96	-9.24	0	4	0	70	393.418	2	↓ MOL2 SDF SMILES Flexibase

41465310

Analogs

41465366
41107773

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Popular Name: 2-[(5Z)-3-(2,6-dimethylphenyl)-5-[(3-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]propanedin 2-[(5Z)-3-(2,6-dimethylphenyl)-5…

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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)	4.43	11.84	-9.59	0	5	0	79	387.464	3	↓ MOL2 SDF SMILES Flexibase

41465329

Analogs

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Popular Name: 2-[(5Z)-5-[(4-ethoxyphenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-5-[(4-ethoxyphenyl)methy…

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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)	4.22	11.86	-9.89	0	5	0	79	387.464	4	↓ MOL2 SDF SMILES Flexibase

41465333

Analogs

41465355
9540338

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Popular Name: 2-[(5E)-5-[(2-chlorophenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5E)-5-[(2-chlorophenyl)methy…

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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)	4.41	12.39	-7.5	0	4	0	70	377.856	2	↓ MOL2 SDF SMILES Flexibase

41465339

Analogs

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Popular Name: 2-[(5Z)-5-[(2-ethoxyphenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-5-[(2-ethoxyphenyl)methy…

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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)	4.17	11.91	-9.5	0	5	0	79	387.464	4	↓ MOL2 SDF SMILES Flexibase

41465341

Analogs

41108746

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Popular Name: 2-[(5E)-5-[(3-fluorophenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5E)-5-[(3-fluorophenyl)methy…

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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)	3.92	12	-9.2	0	4	0	70	361.401	2	↓ MOL2 SDF SMILES Flexibase

41465343

Analogs

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Popular Name: 2-[(5E)-5-[(2-chloro-6-fluoro-phenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinit 2-[(5E)-5-[(2-chloro-6-fluoro-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)	4.53	12.42	-8.92	0	4	0	70	395.846	2	↓ MOL2 SDF SMILES Flexibase

41465345

Analogs

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Popular Name: 2-[(5E)-5-[(4-fluorophenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5E)-5-[(4-fluorophenyl)methy…

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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)	3.95	12	-10.8	0	4	0	70	361.401	2	↓ MOL2 SDF SMILES Flexibase

41465355

Analogs

9540245
9540338

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Popular Name: 2-[(5E)-5-[(2,6-dichlorophenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5E)-5-[(2,6-dichlorophenyl)m…

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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)	5.04	12.63	-7.92	0	4	0	70	412.301	2	↓ MOL2 SDF SMILES Flexibase

41465357

Analogs

41465304

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(4-methoxyphenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-5-[(4-methoxyphenyl)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)	3.84	10.91	-10.1	0	5	0	79	373.437	3	↓ MOL2 SDF SMILES Flexibase

41465361

Analogs

7554813
41465306

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Popular Name: 2-[(5E)-5-[(2,6-difluorophenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5E)-5-[(2,6-difluorophenyl)m…

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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)	4.01	12.03	-9.27	0	4	0	70	379.391	2	↓ MOL2 SDF SMILES Flexibase

41465366

Analogs

41465310

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5Z)-5-[(3-methoxyphenyl)methylene]-3-(o-tolyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile 2-[(5Z)-5-[(3-methoxyphenyl)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)	3.82	10.9	-9.55	0	5	0	79	373.437	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 87167
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 = 87167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87167&filter.purchasability=annotated

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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', {
        "ring.id": "87167"        

    });
</script>

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