ZINC 12

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ZINC Item

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62935109

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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)	0.62	6.7	-47.72	1	4	0	57	240.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	4.18	-44.89	0	4	-1	56	239.32	3	↓ MOL2 SDF SMILES Flexibase

62935110

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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)	0.62	6.68	-47.53	1	4	0	57	240.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	4.17	-45.17	0	4	-1	56	239.32	3	↓ MOL2 SDF SMILES Flexibase

62936706

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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)	0.95	7.21	-45.9	1	4	0	57	254.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	4.68	-49.72	0	4	-1	56	253.347	4	↓ MOL2 SDF SMILES Flexibase

62936707

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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)	0.95	7.16	-46.48	1	4	0	57	254.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	4.63	-43.99	0	4	-1	56	253.347	4	↓ MOL2 SDF SMILES Flexibase

62937611

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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)	1.51	7.98	-45.88	1	4	0	57	268.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.45	-50.19	0	4	-1	56	267.374	5	↓ MOL2 SDF SMILES Flexibase

62937612

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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)	1.51	7.92	-46.44	1	4	0	57	268.382	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.39	-44.42	0	4	-1	56	267.374	5	↓ MOL2 SDF SMILES Flexibase

49533871

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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)	0.40	1.51	-46.48	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase

49533872

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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)	0.40	1.58	-44.79	3	3	1	44	226.369	2	↓ MOL2 SDF SMILES Flexibase

49533879

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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)	1.31	3.37	-43.15	2	3	1	33	240.396	3	↓ MOL2 SDF SMILES Flexibase

49533880

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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)	1.31	3.26	-44.24	2	3	1	33	240.396	3	↓ MOL2 SDF SMILES Flexibase

49533881

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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)	1.69	4.18	-39.36	2	3	1	33	254.423	4	↓ MOL2 SDF SMILES Flexibase

49533882

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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)	1.69	4.17	-42.89	2	3	1	33	254.423	4	↓ MOL2 SDF SMILES Flexibase

49533883

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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)	2.19	4.94	-40.19	2	3	1	33	268.45	5	↓ MOL2 SDF SMILES Flexibase

49533884

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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)	2.19	4.93	-43.84	2	3	1	33	268.45	5	↓ MOL2 SDF SMILES Flexibase

49533886

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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)	-0.38	0.52	-46.82	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.25	-5.47	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

49533887

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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)	-0.38	0.51	-48.55	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.24	-4.69	2	3	0	42	197.307	2	↓ MOL2 SDF SMILES Flexibase

49533891

Analogs

44687518
44687520
45655487
45655489

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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)	0.53	2.21	-43.26	2	3	1	33	212.342	3	↓ MOL2 SDF SMILES Flexibase

49533892

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44687518
44687520
45655487
45655489

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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)	0.53	2.26	-43.38	2	3	1	33	212.342	3	↓ MOL2 SDF SMILES Flexibase

49533893

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44687518
44687520
45655487
45655489

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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)	0.91	3.1	-42.25	2	3	1	33	226.369	4	↓ MOL2 SDF SMILES Flexibase

49533894

Analogs

44687518
44687520
45655487
45655489

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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)	0.91	3.09	-41.79	2	3	1	33	226.369	4	↓ MOL2 SDF SMILES Flexibase

49533895

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44687518
44687520
45655487
45655489

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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)	1.41	3.86	-43.2	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase

49533896

Analogs

44687518
44687520
45655487
45655489

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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)	1.41	3.85	-42.73	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase

49533933

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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)	0.71	2.22	-48.53	3	3	1	44	240.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	4.67	-109.5	4	3	2	45	241.404	3	↓ MOL2 SDF SMILES Flexibase

49533934

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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)	0.71	2.2	-49.37	3	3	1	44	240.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.71	4.71	-109.25	4	3	2	45	241.404	3	↓ MOL2 SDF SMILES Flexibase

49533935

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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)	-0.07	1.16	-48.52	3	3	1	44	212.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.07	3.66	-108.84	4	3	2	45	213.35	3	↓ MOL2 SDF SMILES Flexibase

49533936

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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)	-0.07	1.2	-48.26	3	3	1	44	212.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.07	3.55	-108.32	4	3	2	45	213.35	3	↓ MOL2 SDF SMILES Flexibase

67741345

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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)	1.89	6.67	-46.89	2	4	1	46	296.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.31	-10.81	1	4	0	45	295.452	6	↓ MOL2 SDF SMILES Flexibase

67741346

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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)	1.89	6.7	-47.3	2	4	1	46	296.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	4.33	-11.62	1	4	0	45	295.452	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 311237
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 = 311237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=311237&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": "311237"        

    });
</script>

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