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)	0.46	3.14	-6.03	0	2	0	37	104.112	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	3.41	-41.57	1	2	1	38	105.12	0	↓ MOL2 SDF SMILES Flexibase

404329

Analogs

6091355

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Popular Name: 3-Chlorophenol 3-Chlorophenol

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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)	2.11	2.15	-3.66	1	1	0	20	128.558	0	↓ MOL2 SDF SMILES Flexibase

16052862

Analogs

39386050

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Popular Name: 1H-Indazole 1H-Indazole

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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)	1.63	3.19	-5.36	1	2	0	29	118.139	0	↓ MOL2 SDF SMILES Flexibase

895257

Analogs

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Popular Name: 1H-Pyrazole 1H-Pyrazole

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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)	0.32	0.97	-5.31	1	2	0	29	68.079	0	↓ MOL2 SDF SMILES Flexibase

4761886

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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)	-1.19	-0.75	-17.62	4	8	0	137	172.1	1	↓ MOL2 SDF SMILES Flexibase

4529297

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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	2.13	-17.53	2	2	0	32	100.146	0	↓ MOL2 SDF SMILES Flexibase

3861263

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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)	-1.21	-4.32	-12.45	5	5	0	99	126.119	1	↓ MOL2 SDF SMILES Flexibase

4674340

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33961338

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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)	DL
Ref Reference (pH 7)	-0.38	0.35	-32.72	3	3	1	52	84.102	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	-0.05	-29.23	4	3	1	56	84.102	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	-0.21	-5.35	3	3	0	55	83.094	↓ MOL2 SDF SMILES Flexibase

18217608

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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)	-0.39	0.3	-8.82	3	4	0	78	108.104	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.39	0.31	-7.61	3	4	0	78	108.104	0	↓ MOL2 SDF SMILES Flexibase

389679

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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)	0.56	0.53	-42.45	5	2	1	54	123.179	1	↓ MOL2 SDF SMILES Flexibase

330946

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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)	-4.02	4.14	-37.11	0	3	1	25	125.151	0	↓ MOL2 SDF SMILES Flexibase

2008823

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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)	-0.22	2.64	-24.82	1	2	0	29	112.157	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.19	-45.47	0	2	-1	26	111.149	0	↓ MOL2 SDF SMILES Flexibase

395550

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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	1.45	-3.43	3	2	0	38	122.171	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = w191gd
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'w191gd' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=w191gd&filter.purchasability=purchasable

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', {
        "catalog.name": "w191gd"        

    });
</script>