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ZINC 12

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ZINC Item

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35640388

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Popular Name: ethyl 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)	2.61	8.26	-20.72	2	8	0	105	375.425	9	↓ MOL2 SDF SMILES Flexibase

35643183

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Popular Name: methyl methyl

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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)	2.24	7.33	-21.04	2	8	0	105	361.398	8	↓ MOL2 SDF SMILES Flexibase

35643186

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Popular Name: methyl methyl

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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)	2.53	8.14	-18.08	2	8	0	105	375.425	8	↓ MOL2 SDF SMILES Flexibase

52396087

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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)	1.65	8.32	-37.8	2	4	1	50	261.345	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.05	-10.03	1	4	0	49	260.337	5	↓ MOL2 SDF SMILES Flexibase

52396094

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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)	1.43	7.41	-37.91	2	4	1	50	247.318	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	5.14	-9.88	1	4	0	49	246.31	5	↓ MOL2 SDF SMILES Flexibase

62653760

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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)	1.25	5.75	-10.16	1	4	0	47	246.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	7.12	-42.06	2	4	1	52	247.318	5	↓ MOL2 SDF SMILES Flexibase

62654319

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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)	1.99	6.86	-9.62	1	4	0	47	274.364	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	8.23	-41.53	2	4	1	52	275.372	6	↓ MOL2 SDF SMILES Flexibase

62654895

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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)	2.44	7.18	-9.67	1	4	0	47	288.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.55	-41.28	2	4	1	52	289.399	6	↓ MOL2 SDF SMILES Flexibase

48934544

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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)	2.10	10.74	-37.49	1	4	1	40	289.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	8.48	-10.27	0	4	0	38	288.391	6	↓ MOL2 SDF SMILES Flexibase

42146569

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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)	2.37	8.14	-41.32	2	4	1	50	326.214	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.87	-9.74	1	4	0	49	325.206	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21163
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 = 21163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21163&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": "21163"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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