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)	3.10	6.5	-38.15	2	4	1	51	269.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.36	-10.14	1	4	0	49	268.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.42	-25.5	1	4	0	54	268.316	3	↓ MOL2 SDF SMILES Flexibase

41510462

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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)	3.26	6.57	-38.95	2	4	1	51	287.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	4.08	-8.39	1	4	0	49	286.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.34	-25.31	1	4	0	54	286.306	3	↓ MOL2 SDF SMILES Flexibase

41510474

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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)	3.44	6.69	-40.91	2	4	1	51	323.294	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	4.54	-8.5	1	4	0	49	322.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.61	-23.59	1	4	0	54	322.286	3	↓ MOL2 SDF SMILES Flexibase

41510744

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41514729

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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)	3.85	8.17	-35.53	2	4	1	51	297.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.7	-23.64	1	4	0	54	296.37	5	↓ MOL2 SDF SMILES Flexibase

41510748

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41514732

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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)	4.01	8.12	-36.22	2	4	1	51	315.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	8.82	-21.82	1	4	0	54	314.36	5	↓ MOL2 SDF SMILES Flexibase

41510768

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41514746

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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)	4.20	8.24	-38.18	2	4	1	51	351.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.9	-21.71	1	4	0	54	350.34	5	↓ MOL2 SDF SMILES Flexibase

41513734

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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)	5.34	10.91	-35.88	2	4	1	51	353.486	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	11.59	-21.61	1	4	0	54	352.478	7	↓ MOL2 SDF SMILES Flexibase

41513737

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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)	5.51	10.81	-36.27	2	4	1	51	371.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	11.47	-20.55	1	4	0	54	370.468	7	↓ MOL2 SDF SMILES Flexibase

41513752

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41584494

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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)	5.69	11.09	-38.66	2	4	1	51	407.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	11.54	-21.56	1	4	0	54	406.448	7	↓ MOL2 SDF SMILES Flexibase

41584085

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41513474

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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)	4.54	8.69	-38.04	2	4	1	51	311.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.45	-24.67	1	4	0	54	310.397	6	↓ MOL2 SDF SMILES Flexibase

41584086

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41584229
41513477

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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)	4.70	8.76	-38.94	2	4	1	51	329.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	9.53	-23.63	1	4	0	54	328.387	6	↓ MOL2 SDF SMILES Flexibase

41584091

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41584234
41513490

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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)	4.88	9.24	-40.94	2	4	1	51	365.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	9.8	-21.67	1	4	0	54	364.367	6	↓ MOL2 SDF SMILES Flexibase

41584228

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41513474

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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)	5.97	11.1	-37.49	2	4	1	51	353.486	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.97	11.76	-23.43	1	4	0	54	352.478	9	↓ MOL2 SDF SMILES Flexibase

41584229

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41584086
41513477

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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)	6.14	11.17	-38.43	2	4	1	51	371.476	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	11.86	-21.58	1	4	0	54	370.468	9	↓ MOL2 SDF SMILES Flexibase

41584234

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41584091
41513490

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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)	6.32	11.28	-40.58	2	4	1	51	407.456	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.32	11.94	-21.59	1	4	0	54	406.448	9	↓ MOL2 SDF SMILES Flexibase

41584352

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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)	3.07	4.17	-13.88	1	6	0	68	356.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.98	-42.31	0	6	-1	71	355.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.38	-39.2	2	6	1	69	357.43	9	↓ MOL2 SDF SMILES Flexibase

41584353

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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)	3.23	4.23	-12.76	1	6	0	68	374.412	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	4.89	-44.54	0	6	-1	71	373.404	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.45	-39.69	2	6	1	69	375.42	9	↓ MOL2 SDF SMILES Flexibase

41584358

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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)	3.41	4.74	-9.38	1	6	0	68	410.392	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.17	-35.78	0	6	-1	71	409.384	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	6.57	-41.27	2	6	1	69	411.4	9	↓ MOL2 SDF SMILES Flexibase

41584488

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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)	4.86	9.57	-35.9	2	4	1	51	325.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	10.22	-23.27	1	4	0	54	324.424	7	↓ MOL2 SDF SMILES Flexibase

41584489

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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)	5.02	9.72	-36.99	2	4	1	51	343.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	10.28	-22.08	1	4	0	54	342.414	7	↓ MOL2 SDF SMILES Flexibase

41584494

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41513752

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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)	5.20	9.84	-38.98	2	4	1	51	379.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	10.4	-21.39	1	4	0	54	378.394	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 529417
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 = 529417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=529417&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": "529417"        

    });
</script>

ZINC 12

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