ZINC 12

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ZINC Item

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53500449

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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)	0.13	4.7	-45.87	2	4	1	48	223.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.27	-11.8	1	4	0	43	222.288	5	↓ MOL2 SDF SMILES Flexibase

53500450

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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)	0.13	4.71	-48.48	2	4	1	48	223.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	3.37	-12.78	1	4	0	43	222.288	5	↓ MOL2 SDF SMILES Flexibase

53500479

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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)	0.82	5.43	-44.5	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	4.16	-11.04	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53500480

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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)	0.82	5.14	-46.96	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	3.94	-12.04	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53500481

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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)	0.82	5.17	-44.17	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	3.92	-11.52	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53500482

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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)	0.82	5.39	-47.71	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	4.51	-12.12	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53522832

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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)	1.22	5.29	-46.74	2	4	1	48	302.192	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.86	-11.31	1	4	0	43	301.184	5	↓ MOL2 SDF SMILES Flexibase

53522836

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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)	1.22	5.3	-44.66	2	4	1	48	302.192	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.96	-8.75	1	4	0	43	301.184	5	↓ MOL2 SDF SMILES Flexibase

53522943

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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	6.02	-43.54	2	4	1	48	316.219	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.75	-7.66	1	4	0	43	315.211	5	↓ MOL2 SDF SMILES Flexibase

53522945

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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	5.73	-45.37	2	4	1	48	316.219	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.53	-8.36	1	4	0	43	315.211	5	↓ MOL2 SDF SMILES Flexibase

53522948

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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	5.76	-43.06	2	4	1	48	316.219	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.51	-8.06	1	4	0	43	315.211	5	↓ MOL2 SDF SMILES Flexibase

53522951

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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	5.98	-46.04	2	4	1	48	316.219	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.1	-8.36	1	4	0	43	315.211	5	↓ MOL2 SDF SMILES Flexibase

53534092

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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)	0.29	5.05	-44.67	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	3.63	-11.25	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53534095

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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)	0.29	5.06	-47.28	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	3.73	-12.31	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

53534218

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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)	0.97	5.78	-46.91	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.8	-11.53	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

53534222

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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)	0.97	5.49	-42.73	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.27	-11.12	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

53534226

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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)	0.97	5.52	-46.22	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.28	-11.63	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

53534232

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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)	0.97	5.75	-42.65	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	4.52	-10.55	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

62986542

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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)	1.22	6.11	-47.7	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	5.12	-11.64	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

62986543

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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)	1.22	5.82	-43.49	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.6	-11.28	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

62986544

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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)	1.22	5.84	-46.86	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.61	-11.77	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

62986545

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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)	1.22	6.07	-43.45	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.85	-10.76	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase

62986573

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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)	0.54	5.38	-45.33	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	3.95	-11.47	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

62986574

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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)	0.54	5.39	-47.9	2	4	1	48	237.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	4.05	-12.47	1	4	0	43	236.315	5	↓ MOL2 SDF SMILES Flexibase

48952713

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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	5.12	-37.21	3	5	1	62	266.365	6	↓ MOL2 SDF SMILES Flexibase

48952715

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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	4.85	-37.85	3	5	1	62	266.365	6	↓ MOL2 SDF SMILES Flexibase

42463407

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36768946
36768947

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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)	0.49	4.44	-41.76	3	5	1	62	252.338	5	↓ MOL2 SDF SMILES Flexibase

42463408

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36768946
36768947

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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)	0.49	4.44	-42.94	3	5	1	62	252.338	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 69640
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 = 69640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69640&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": "69640"        

    });
</script>

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