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ZINC 12

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ZINC Item

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11535802

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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)	2.76	-2.67	-7.33	1	3	0	32	201.273	1	↓ MOL2 SDF SMILES Flexibase

53664015

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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)	2.41	8.65	-82.89	4	4	2	50	246.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.24	-47.68	3	4	1	49	245.35	3	↓ MOL2 SDF SMILES Flexibase

53664379

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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	9.52	-82.76	4	4	2	50	260.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.11	-46.94	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase

53664527

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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)	2.94	10.27	-84.37	4	4	2	50	274.412	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.86	-47.98	3	4	1	49	273.404	5	↓ MOL2 SDF SMILES Flexibase

53664653

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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)	3.08	10.03	-82.25	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.63	-45.94	3	4	1	49	273.404	4	↓ MOL2 SDF SMILES Flexibase

70190216

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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)	2.86	9.25	-78.13	4	4	2	50	260.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.84	-46.4	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase

70194115

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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)	2.80	7.52	-84.98	4	4	2	50	260.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.33	-37.45	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase

70194116

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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)	2.80	7.51	-85.06	4	4	2	50	260.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.35	-37.45	3	4	1	49	259.377	4	↓ MOL2 SDF SMILES Flexibase

41601020

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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)	3.48	9.95	-23.84	2	3	1	33	230.335	1	↓ MOL2 SDF SMILES Flexibase

41601023

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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)	3.48	10.13	-23.91	2	3	1	33	230.335	1	↓ MOL2 SDF SMILES Flexibase

41601026

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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)	3.48	10.13	-23.97	2	3	1	33	230.335	1	↓ MOL2 SDF SMILES Flexibase

41603725

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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)	2.86	10.31	-31.36	2	5	1	59	274.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40498
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 = 40498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40498&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": "40498"        

    });
</script>

ZINC 12

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SQL Query Was

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