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ZINC 12

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ZINC Item

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69683879

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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)	1.90	5.21	-42.22	3	4	1	54	272.17	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	3.94	-3.36	2	4	0	50	271.162	2	↓ MOL2 SDF SMILES Flexibase

69683883

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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)	1.90	5.28	-43.8	3	4	1	54	272.17	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.06	-3.22	2	4	0	50	271.162	2	↓ MOL2 SDF SMILES Flexibase

69683891

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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)	1.20	5.25	-41.61	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4	-5.24	2	4	0	50	206.293	2	↓ MOL2 SDF SMILES Flexibase

69683895

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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)	1.20	5.32	-43.24	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.1	-4.89	2	4	0	50	206.293	2	↓ MOL2 SDF SMILES Flexibase

69683902

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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)	1.16	5.23	-41.99	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.98	-5.62	2	4	0	50	206.293	2	↓ MOL2 SDF SMILES Flexibase

69683903

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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)	1.16	5.3	-43.62	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	4.08	-5.39	2	4	0	50	206.293	2	↓ MOL2 SDF SMILES Flexibase

69684001

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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)	1.60	5.83	-42.03	3	4	1	54	221.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	4.57	-5.89	2	4	0	50	220.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.14	-89.94	4	4	2	56	222.336	2	↓ MOL2 SDF SMILES Flexibase

69684005

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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)	1.60	5.9	-43.66	3	4	1	54	221.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	4.68	-5.71	2	4	0	50	220.32	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.22	-90.29	4	4	2	56	222.336	2	↓ MOL2 SDF SMILES Flexibase

69684067

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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)	1.12	3.07	-43.3	3	5	1	64	223.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.81	-5.08	2	5	0	59	222.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	3.42	-95.74	4	5	2	65	224.308	3	↓ MOL2 SDF SMILES Flexibase

69684069

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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)	1.12	3.14	-44.85	3	5	1	64	223.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.92	-4.95	2	5	0	59	222.292	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	3.5	-95.85	4	5	2	65	224.308	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 395216
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 = 395216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=395216&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": "395216"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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