ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36869919

Analogs

70513617
70513618
70513625
70513626
70513641

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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)	-0.03	-0.48	-56.06	3	4	1	65	247.384	4	↓ MOL2 SDF SMILES Flexibase

36869920

Analogs

70513617
70513618
70513625
70513626
70513641

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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)	-0.03	-0.64	-56.07	3	4	1	65	247.384	4	↓ MOL2 SDF SMILES Flexibase

62962516

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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	-0.35	-60.02	3	4	1	65	233.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	-1.14	-10.21	2	4	0	63	232.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	0.99	-46.69	3	4	1	65	233.357	4	↓ MOL2 SDF SMILES Flexibase

62962517

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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	-0.46	-59.83	3	4	1	65	233.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	1.05	-45.12	3	4	1	65	233.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	-0.8	-9.97	2	4	0	63	232.349	4	↓ MOL2 SDF SMILES Flexibase

62962594

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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	0.75	-11.74	2	4	0	63	260.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.18	-58.87	3	4	1	65	261.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	1.94	-45.05	3	4	1	65	261.411	6	↓ MOL2 SDF SMILES Flexibase

62962595

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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	0.25	-9.7	2	4	0	63	260.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	0.53	-64.69	3	4	1	65	261.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	2.32	-44.03	3	4	1	65	261.411	6	↓ MOL2 SDF SMILES Flexibase

62962652

Analogs

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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)	0.28	0.19	-9.02	2	4	0	63	260.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	-0.59	-59.2	3	4	1	65	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	1.78	-42.97	3	4	1	65	261.411	5	↓ MOL2 SDF SMILES Flexibase

62962653

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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)	0.28	-0.12	-9.24	2	4	0	63	260.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	0.17	-60.52	3	4	1	65	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	1.94	-41.32	3	4	1	65	261.411	5	↓ MOL2 SDF SMILES Flexibase

62962664

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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)	-0.08	-0.46	-57.54	3	5	1	74	291.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.08	-0.79	-10.48	2	5	0	73	290.429	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	1.2	-136.21	4	5	2	75	292.445	7	↓ MOL2 SDF SMILES Flexibase

62962665

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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)	-0.08	0.23	-61.36	3	5	1	74	291.437	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.08	-0.11	-9.42	2	5	0	73	290.429	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.08	1.2	-135.26	4	5	2	75	292.445	7	↓ MOL2 SDF SMILES Flexibase

62962938

Analogs

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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)	0.34	0.39	-12.83	1	4	0	70	214.29	3	↓ MOL2 SDF SMILES Flexibase

62962939

Analogs

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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)	0.34	0.34	-15.72	1	4	0	70	214.29	3	↓ MOL2 SDF SMILES Flexibase

62962940

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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	-1.56	-57.73	4	5	1	94	233.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	-2.76	-13.46	3	5	0	89	232.305	4	↓ MOL2 SDF SMILES Flexibase

62962941

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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	-1.56	-57.85	4	5	1	94	233.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	-2.7	-12.63	3	5	0	89	232.305	4	↓ MOL2 SDF SMILES Flexibase

62963164

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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)	-2.17	2.01	-38.63	2	5	0	91	233.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.17	0.85	-42.76	1	5	-1	86	232.281	4	↓ MOL2 SDF SMILES Flexibase

62963165

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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)	-2.17	1.95	-42.94	2	5	0	91	233.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.17	0.83	-47.85	1	5	-1	86	232.281	4	↓ MOL2 SDF SMILES Flexibase

62963166

Analogs

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Popular Name: methyl methyl

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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)	0.42	1.03	-14.54	1	5	0	72	247.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.15	-56.59	2	5	1	77	248.324	5	↓ MOL2 SDF SMILES Flexibase

62963167

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Popular Name: methyl methyl

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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)	0.42	1.01	-12.39	1	5	0	72	247.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.19	-53.33	2	5	1	77	248.324	5	↓ MOL2 SDF SMILES Flexibase

62963168

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Popular Name: ethyl ethyl

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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)	0.80	1.96	-14.32	1	5	0	72	261.343	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.08	-55.99	2	5	1	77	262.351	6	↓ MOL2 SDF SMILES Flexibase

62963169

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Popular Name: ethyl ethyl

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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)	0.80	1.94	-12.08	1	5	0	72	261.343	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.12	-52.67	2	5	1	77	262.351	6	↓ MOL2 SDF SMILES Flexibase

62963460

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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	-1.08	-54.52	3	4	1	71	220.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	-2.25	-11.6	2	4	0	66	219.306	4	↓ MOL2 SDF SMILES Flexibase

62963461

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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	-1.17	-57.64	3	4	1	71	220.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	-2.33	-10.45	2	4	0	66	219.306	4	↓ MOL2 SDF SMILES Flexibase

37492056

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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)	0.15	1.82	-46.47	2	4	1	59	234.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-1.04	-10.62	1	4	0	58	233.333	3	↓ MOL2 SDF SMILES Flexibase

37492057

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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)	0.15	1.11	-45.14	2	4	1	59	234.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.8	-10.91	1	4	0	58	233.333	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 117618
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 = 117618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117618&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": "117618"        

    });
</script>

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