ZINC 12

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ZINC Item

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20001319

Analogs

21816007
37142978

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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)	0.55	2.84	-53.13	2	5	1	67	304.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	1.56	-11.01	1	5	0	62	303.453	5	↓ MOL2 SDF SMILES Flexibase

52419738

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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)	0.62	4.11	-81.49	3	4	2	37	270.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.62	2.66	-36.31	2	4	1	33	269.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.64	-166.33	4	4	3	38	271.454	5	↓ MOL2 SDF SMILES Flexibase

52419739

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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)	1.00	4.97	-80.66	3	4	2	37	284.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	3.59	-36.03	2	4	1	33	283.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	7.5	-166.14	4	4	3	38	285.481	6	↓ MOL2 SDF SMILES Flexibase

52419740

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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)	1.50	5.72	-81.67	3	4	2	37	298.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.36	-35.86	2	4	1	33	297.492	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	8.25	-167.95	4	4	3	38	299.508	7	↓ MOL2 SDF SMILES Flexibase

52419741

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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)	1.29	5.5	-79.12	3	4	2	37	298.5	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.29	-35.76	2	4	1	33	297.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	8.03	-165.31	4	4	3	38	299.508	6	↓ MOL2 SDF SMILES Flexibase

52419761

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)	1.81	5.93	-77.47	3	4	2	37	312.527	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.67	-35.63	2	4	1	33	311.519	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.46	-164.65	4	4	3	38	313.535	6	↓ MOL2 SDF SMILES Flexibase

52419762

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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)	1.74	6.41	-81.7	3	4	2	37	312.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.04	-35.75	2	4	1	33	311.519	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	8.94	-168.86	4	4	3	38	313.535	7	↓ MOL2 SDF SMILES Flexibase

52419860

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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)	0.25	2.28	-86.87	4	4	2	48	256.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	1.87	-36.64	3	4	1	47	255.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	4.76	-171.18	5	4	3	49	257.427	4	↓ MOL2 SDF SMILES Flexibase

52543915

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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)	1.00	4.81	-80.67	3	4	2	37	284.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	3.36	-34.94	2	4	1	33	283.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.00	7.29	-166.93	4	4	3	38	285.481	6	↓ MOL2 SDF SMILES Flexibase

52543916

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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)	1.37	5.62	-79.87	3	4	2	37	298.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	4.25	-34.98	2	4	1	33	297.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	8.15	-166.71	4	4	3	38	299.508	7	↓ MOL2 SDF SMILES Flexibase

52543917

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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)	1.88	6.37	-80.83	3	4	2	37	312.527	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.01	-34.82	2	4	1	33	311.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.9	-168.65	4	4	3	38	313.535	8	↓ MOL2 SDF SMILES Flexibase

52543918

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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)	1.67	6.19	-78.34	3	4	2	37	312.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.96	-34.58	2	4	1	33	311.519	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	8.68	-166	4	4	3	38	313.535	7	↓ MOL2 SDF SMILES Flexibase

52544015

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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)	0.62	2.94	-86.1	4	4	2	48	270.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	2.52	-35.58	3	4	1	47	269.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	5.42	-171.86	5	4	3	49	271.454	5	↓ MOL2 SDF SMILES Flexibase

66737977

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)	0.00	2.62	-42.75	2	5	1	53	283.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	1.42	-10.91	1	5	0	48	282.413	5	↓ MOL2 SDF SMILES Flexibase

54918033

Analogs

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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)	1.82	5.76	-47.84	2	5	1	59	298.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	4.55	-10.65	1	5	0	54	297.424	6	↓ MOL2 SDF SMILES Flexibase

65492335

Analogs

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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)	2.33	6.53	-47.91	2	5	1	59	312.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.32	-10.49	1	5	0	54	311.451	7	↓ MOL2 SDF SMILES Flexibase

65540275

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)	1.23	3.23	-48.83	2	5	1	67	318.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.01	-14.94	1	5	0	62	317.48	5	↓ MOL2 SDF SMILES Flexibase

69814771

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)	2.34	4.43	-41.82	3	5	1	62	339.529	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	3.23	-10.24	2	5	0	57	338.521	8	↓ MOL2 SDF SMILES Flexibase

49277378

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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)	1.51	4	-40.54	2	3	1	33	254.423	4	↓ MOL2 SDF SMILES Flexibase

49277381

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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)	1.88	4.58	-41.08	2	3	1	33	268.45	5	↓ MOL2 SDF SMILES Flexibase

49277383

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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)	2.38	5.26	-41.39	2	3	1	33	282.477	6	↓ MOL2 SDF SMILES Flexibase

37248733

Analogs

44609217
44609218

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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	4.07	-35.71	2	3	1	29	226.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	5.26	-99.96	3	3	2	34	227.377	3	↓ MOL2 SDF SMILES Flexibase

42430807

Analogs

42430827
48840264

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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)	0.04	2.48	-74.8	2	5	0	73	255.343	4	↓ MOL2 SDF SMILES Flexibase

42430827

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48840264
42430807

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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	3.01	-74.92	2	5	0	73	269.37	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60301
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 = 60301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60301&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": "60301"        

    });
</script>

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