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)	1.80	1.21	-17.33	3	6	0	91	341.342	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.62	3.87	-16.13	3	6	0	87	341.342	4	↓ MOL2 SDF SMILES Flexibase

32071097

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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)	3.38	1.12	-13.86	3	6	0	91	388.221	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.19	3.77	-18.53	3	6	0	87	388.221	3	↓ MOL2 SDF SMILES Flexibase

32071503

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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)	2.73	2.8	-15.46	2	7	0	85	378.432	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.54	5.48	-17.39	2	7	0	82	378.432	3	↓ MOL2 SDF SMILES Flexibase

32071554

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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)	3.25	0.3	-15.6	3	7	0	100	373.796	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.07	2.98	-17.01	3	7	0	97	373.796	4	↓ MOL2 SDF SMILES Flexibase

49543387

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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)	3.00	1.47	-15.09	3	6	0	91	355.419	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.82	4.15	-16.44	3	6	0	87	355.419	4	↓ MOL2 SDF SMILES Flexibase

49543594

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44891441
44893253

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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)	0.61	4.07	-19.53	3	7	0	100	338.367	4	↓ MOL2 SDF SMILES Flexibase

49543631

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44891441

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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)	1.52	-1.26	-15.68	3	7	0	104	310.313	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.34	1.39	-17.15	3	7	0	100	310.313	3	↓ MOL2 SDF SMILES Flexibase

49543660

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44891441
44893253

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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)	1.40	3.98	-18.79	3	7	0	100	358.785	4	↓ MOL2 SDF SMILES Flexibase

49543687

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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)	1.81	1.78	-19.69	3	8	0	117	381.388	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.62	4.44	-18.59	3	8	0	114	381.388	6	↓ MOL2 SDF SMILES Flexibase

49543717

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44893253

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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)	0.16	2.05	-17.12	3	7	0	100	324.34	4	↓ MOL2 SDF SMILES Flexibase

49543722

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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)	2.58	3.78	-19.42	3	8	0	114	367.361	5	↓ MOL2 SDF SMILES Flexibase

49545664

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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)	3.98	2.3	-16.85	3	6	0	91	406.269	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.80	4.95	-18.18	3	6	0	87	406.269	5	↓ MOL2 SDF SMILES Flexibase

49546470

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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)	2.07	3.85	-25.05	3	8	0	117	435.509	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.89	6.51	-23.3	3	8	0	113	435.509	7	↓ MOL2 SDF SMILES Flexibase

49547810

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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)	3.49	1.22	-12.43	3	6	0	91	406.211	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.31	3.87	-13.8	3	6	0	87	406.211	3	↓ MOL2 SDF SMILES Flexibase

49550993

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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)	2.93	1.94	-22.31	3	8	0	117	399.476	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.74	4.59	-24.16	3	8	0	113	399.476	4	↓ MOL2 SDF SMILES Flexibase

49551037

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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)	3.03	2.96	-17.59	3	6	0	91	420.296	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.85	5.62	-16.6	3	6	0	87	420.296	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12169
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 = 12169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12169&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": "12169"        

    });
</script>

ZINC 12

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SQL Query Was

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