ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016571

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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)	3.64	10.25	-13.61	2	7	0	86	378.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	9.17	-36.6	1	7	-1	92	377.442	7	↓ MOL2 SDF SMILES Flexibase

35016573

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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)	2.07	4.41	-12	3	5	0	71	278.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.33	-35.1	2	5	-1	77	277.325	3	↓ MOL2 SDF SMILES Flexibase

35016577

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Popular Name: o-tolylmethyl o-tolylmethyl

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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)	2.95	7.85	-10.5	2	4	0	50	276.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.79	-34.59	1	4	-1	57	275.353	3	↓ MOL2 SDF SMILES Flexibase

35016648

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35016650

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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)	3.22	8.41	-10.85	2	5	0	60	338.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.39	-35.24	1	5	-1	66	337.396	6	↓ MOL2 SDF SMILES Flexibase

35016650

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35016648

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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)	3.22	8.46	-10.91	2	5	0	60	338.404	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.4	-35.24	1	5	-1	66	337.396	6	↓ MOL2 SDF SMILES Flexibase

35016788

Analogs

35016791

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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)	3.66	9.51	-9.87	2	4	0	50	322.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.42	-33.18	1	4	-1	57	321.397	4	↓ MOL2 SDF SMILES Flexibase

35016791

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35016788

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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)	3.66	9.48	-9.92	2	4	0	50	322.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	8.42	-33.2	1	4	-1	57	321.397	4	↓ MOL2 SDF SMILES Flexibase

35016797

Analogs

35016799

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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)	3.68	9.01	-11.18	2	4	0	50	362.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.92	-34.17	1	4	-1	57	361.34	5	↓ MOL2 SDF SMILES Flexibase

35016799

Analogs

35016797

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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)	3.68	9.02	-11.15	2	4	0	50	362.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.92	-34.14	1	4	-1	57	361.34	5	↓ MOL2 SDF SMILES Flexibase

35016927

Analogs

35016929

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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)	6.79	9.69	-10.9	2	4	0	50	394.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	8.59	-31.9	1	4	-1	57	393.407	6	↓ MOL2 SDF SMILES Flexibase

35016929

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35016927

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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)	6.79	9.69	-10.97	2	4	0	50	394.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	8.59	-32.08	1	4	-1	57	393.407	6	↓ MOL2 SDF SMILES Flexibase

35016965

Analogs

35016967

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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)	3.50	8.05	-12.52	2	5	0	60	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.96	-34.06	1	5	-1	66	357.814	5	↓ MOL2 SDF SMILES Flexibase

35016967

Analogs

35016965

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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)	3.50	8.05	-12.69	2	5	0	60	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.96	-34.31	1	5	-1	66	357.814	5	↓ MOL2 SDF SMILES Flexibase

35017022

Analogs

35017024

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Popular Name: benzyl benzyl

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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	4.75	-10.65	3	5	0	71	292.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	3.66	-35.63	2	5	-1	77	291.352	4	↓ MOL2 SDF SMILES Flexibase

35017024

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35017022

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Popular Name: benzyl benzyl

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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	4.75	-10.65	3	5	0	71	292.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	3.66	-35.65	2	5	-1	77	291.352	4	↓ MOL2 SDF SMILES Flexibase

35017128

Analogs

35017129

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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)	5.86	6.24	-11.29	3	5	0	71	392.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	5.14	-34.18	2	5	-1	77	391.416	6	↓ MOL2 SDF SMILES Flexibase

35017129

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35017128

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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)	5.86	6.24	-11.64	3	5	0	71	392.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	5.14	-34.61	2	5	-1	77	391.416	6	↓ MOL2 SDF SMILES Flexibase

35017131

Analogs

35017133

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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)	3.19	5.76	-10.72	3	5	0	71	361.25	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	4.67	-33.47	2	5	-1	77	360.242	4	↓ MOL2 SDF SMILES Flexibase

35017133

Analogs

35017131

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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)	3.19	5.76	-10.69	3	5	0	71	361.25	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	4.67	-33.42	2	5	-1	77	360.242	4	↓ MOL2 SDF SMILES Flexibase

35017184

Analogs

35017186

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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)	2.47	5.82	-13.08	3	8	0	116	371.802	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	4.72	-38.02	2	8	-1	123	370.794	5	↓ MOL2 SDF SMILES Flexibase

35017186

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35017184

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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)	2.47	5.82	-13.08	3	8	0	116	371.802	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	4.72	-38.04	2	8	-1	123	370.794	5	↓ MOL2 SDF SMILES Flexibase

35017188

Analogs

35017190

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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)	2.67	5.29	-11.05	3	5	0	71	344.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.2	-33.66	2	5	-1	77	343.787	4	↓ MOL2 SDF SMILES Flexibase

35017190

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35017188

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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)	2.67	5.29	-11.07	3	5	0	71	344.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.2	-33.61	2	5	-1	77	343.787	4	↓ MOL2 SDF SMILES Flexibase

35017201

Analogs

35017203

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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)	2.77	5.77	-11.71	3	5	0	71	360.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.68	-35.2	2	5	-1	77	359.349	5	↓ MOL2 SDF SMILES Flexibase

35017203

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35017201

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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)	2.77	5.77	-12.4	3	5	0	71	360.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.68	-36.08	2	5	-1	77	359.349	5	↓ MOL2 SDF SMILES Flexibase

35017286

Analogs

35017288

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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)	2.16	4.89	-11.42	3	5	0	71	328.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	3.79	-33.73	2	5	-1	77	327.332	4	↓ MOL2 SDF SMILES Flexibase

35017288

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35017286

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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)	2.16	4.89	-11.41	3	5	0	71	328.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	3.79	-33.79	2	5	-1	77	327.332	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14722
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 = 14722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14722&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": "14722"        

    });
</script>

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