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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67028296

Analogs

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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)	2.70	7.36	-19.37	1	5	0	48	378.548	3	↓ MOL2 SDF SMILES Flexibase

67028297

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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)	2.70	8.2	-14.53	1	5	0	48	378.548	3	↓ MOL2 SDF SMILES Flexibase

67028450

Analogs

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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)	4.47	8.49	-13.66	2	5	0	63	379.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.52	-44.33	1	5	-1	70	378.524	5	↓ MOL2 SDF SMILES Flexibase

67028451

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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)	4.47	9.2	-12.86	2	5	0	63	379.532	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	8.64	-37.43	1	5	-1	70	378.524	5	↓ MOL2 SDF SMILES Flexibase

67028626

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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)	3.41	6.87	-14.53	2	5	0	63	351.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	5.78	-44.39	1	5	-1	70	350.47	3	↓ MOL2 SDF SMILES Flexibase

67028627

Analogs

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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)	3.41	7.97	-10.86	2	5	0	63	351.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	6.89	-37.38	1	5	-1	70	350.47	3	↓ MOL2 SDF SMILES Flexibase

67028778

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Popular Name: isopropyl isopropyl

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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)	4.15	8.51	-14.05	2	5	0	63	379.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.46	-45.11	1	5	-1	70	378.524	4	↓ MOL2 SDF SMILES Flexibase

67028779

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Popular Name: isopropyl isopropyl

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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)	4.15	8.52	-13.97	2	5	0	63	379.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.76	-39.7	1	5	-1	70	378.524	4	↓ MOL2 SDF SMILES Flexibase

67028786

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Popular Name: allyl allyl

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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)	4.05	8.37	-14.02	2	5	0	63	377.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.29	-44.56	1	5	-1	70	376.508	5	↓ MOL2 SDF SMILES Flexibase

67028787

Analogs

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Popular Name: allyl allyl

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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)	4.05	8.37	-13.78	2	5	0	63	377.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.29	-44.41	1	5	-1	70	376.508	5	↓ MOL2 SDF SMILES Flexibase

67028916

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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)	3.78	7.8	-13.9	2	5	0	63	365.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.93	-40.01	1	5	-1	70	364.497	4	↓ MOL2 SDF SMILES Flexibase

67028917

Analogs

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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)	3.78	7.79	-14.2	2	5	0	63	365.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	6.72	-44.94	1	5	-1	70	364.497	4	↓ MOL2 SDF SMILES Flexibase

67029178

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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)	3.65	9	-14.86	2	5	0	57	392.575	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.94	-44.06	1	5	-1	64	391.567	5	↓ MOL2 SDF SMILES Flexibase

67029179

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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)	3.65	8.18	-18.29	2	5	0	57	392.575	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.03	-47.23	1	5	-1	64	391.567	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 451920
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 = 451920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=451920&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": "451920"        

    });
</script>

ZINC 12

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