ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

57928968

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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)	1.48	0.71	-10.36	1	6	0	67	360.789	5	↓ MOL2 SDF SMILES Flexibase

57928973

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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)	1.48	0.58	-10.79	1	6	0	67	360.789	5	↓ MOL2 SDF SMILES Flexibase

57929119

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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)	0.46	-0.44	-12.87	1	6	0	67	312.317	5	↓ MOL2 SDF SMILES Flexibase

57929121

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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)	0.46	-0.51	-13.73	1	6	0	67	312.317	5	↓ MOL2 SDF SMILES Flexibase

65507506

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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)	-0.09	-0.51	-41.37	3	7	1	89	323.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	-3.01	-10.82	2	7	0	87	322.818	4	↓ MOL2 SDF SMILES Flexibase

49282614

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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)	1.23	3.34	-42.57	2	6	1	68	321.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.11	-34.91	1	6	0	71	320.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.94	-8.14	1	6	0	67	320.846	4	↓ MOL2 SDF SMILES Flexibase

49282615

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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)	1.23	3.21	-42.45	2	6	1	68	321.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	3.15	-34.43	1	6	0	71	320.846	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.8	-8.19	1	6	0	67	320.846	4	↓ MOL2 SDF SMILES Flexibase

49282625

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37840929

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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)	0.14	0.79	-46.15	3	6	1	79	259.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-1.67	-10.61	2	6	0	78	258.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	0.64	-35.25	2	6	0	81	258.347	4	↓ MOL2 SDF SMILES Flexibase

49282627

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37840929

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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)	0.14	0.71	-45.97	3	6	1	79	259.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-1.64	-10.75	2	6	0	78	258.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	0.5	-36.94	2	6	0	81	258.347	4	↓ MOL2 SDF SMILES Flexibase

49282649

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44686766
44686768

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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)	0.21	2.11	-44.41	2	6	1	68	273.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-0.34	-11.15	1	6	0	67	272.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.96	-37.81	1	6	0	71	272.374	4	↓ MOL2 SDF SMILES Flexibase

49282651

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44686766
44686768

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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)	0.21	2.04	-44.13	2	6	1	68	273.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	-0.32	-10.82	1	6	0	67	272.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.82	-37.89	1	6	0	71	272.374	4	↓ MOL2 SDF SMILES Flexibase

37730350

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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)	-0.56	-1.91	-51.68	4	6	1	91	231.301	3	↓ MOL2 SDF SMILES Flexibase

37730351

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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)	-0.56	-1.95	-52.17	4	6	1	91	231.301	3	↓ MOL2 SDF SMILES Flexibase

37730358

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44682288
44682289

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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)	-0.31	-0.56	-52.86	3	6	1	83	245.328	3	↓ MOL2 SDF SMILES Flexibase

37730359

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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)	-0.31	-0.61	-51.03	3	6	1	83	245.328	3	↓ MOL2 SDF SMILES Flexibase

37730360

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44682288
44682289

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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)	0.06	0.08	-54.05	3	6	1	83	259.355	4	↓ MOL2 SDF SMILES Flexibase

37730361

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44682288
44682289

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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)	0.06	-0.16	-58.14	3	6	1	83	259.355	4	↓ MOL2 SDF SMILES Flexibase

37730362

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44682288
44682289

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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)	0.56	0.81	-54.75	3	6	1	83	273.382	5	↓ MOL2 SDF SMILES Flexibase

37730363

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44682288
44682289

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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)	0.56	0.58	-58.7	3	6	1	83	273.382	5	↓ MOL2 SDF SMILES Flexibase

37730364

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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)	-1.58	-3.65	-66.98	5	8	1	126	288.353	5	↓ MOL2 SDF SMILES Flexibase

37730365

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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)	-1.58	-3.68	-57.35	5	8	1	126	288.353	5	↓ MOL2 SDF SMILES Flexibase

37730664

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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)	-0.86	-2.62	-53.2	4	7	1	101	261.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	-4.09	-10.69	3	7	0	96	260.319	4	↓ MOL2 SDF SMILES Flexibase

37730665

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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)	-0.86	-3.01	-51.56	4	7	1	101	261.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	-4.5	-10.98	3	7	0	96	260.319	4	↓ MOL2 SDF SMILES Flexibase

37730677

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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)	-1.23	-3.82	-53.13	4	7	1	103	261.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.23	-5.4	-12.93	3	7	0	98	260.319	3	↓ MOL2 SDF SMILES Flexibase

67727162

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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)	-0.24	-1.08	-11.61	2	8	0	104	316.383	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	1.27	-48.78	3	8	1	106	317.391	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 174669
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 = 174669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=174669&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": "174669"        

    });
</script>

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