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)	0.95	5.33	-24.97	1	8	0	109	257.209	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.25	-43.46	0	8	-1	112	256.201	2	↓ MOL2 SDF SMILES Flexibase

13410809

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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)	0.93	7.04	-25.81	1	8	0	109	257.209	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	5.94	-46.42	0	8	-1	112	256.201	2	↓ MOL2 SDF SMILES Flexibase

62606034

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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)	1.12	5.55	-16.6	1	6	0	73	256.265	2	↓ MOL2 SDF SMILES Flexibase

13683142

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13732642

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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)	0.92	5.92	-14.35	2	7	0	93	311.345	4	↓ MOL2 SDF SMILES Flexibase

14245867

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14245868
7186176
7186181
7186244
7425953

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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)	2.74	11.68	-22.22	1	7	0	82	381.48	8	↓ MOL2 SDF SMILES Flexibase

14245868

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14245867
7186176
7186181
7186244

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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)	2.74	11.69	-22.26	1	7	0	82	381.48	8	↓ MOL2 SDF SMILES Flexibase

52528900

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Popular Name: ethyl ethyl

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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)	0.77	10.2	-17.05	1	9	0	115	350.338	6	↓ MOL2 SDF SMILES Flexibase

16583617

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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)	2.50	9.72	-15.46	0	5	0	53	268.32	2	↓ MOL2 SDF SMILES Flexibase

69128342

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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)	1.99	8.43	-21.63	2	8	0	102	369.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.35	-53.07	1	8	-1	105	368.417	7	↓ MOL2 SDF SMILES Flexibase

69128346

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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)	1.99	8.44	-21.55	2	8	0	102	369.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.34	-53.02	1	8	-1	105	368.417	7	↓ MOL2 SDF SMILES Flexibase

62986742

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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)	0.95	4.94	-13.55	1	6	0	73	256.265	2	↓ MOL2 SDF SMILES Flexibase

66914635

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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)	1.25	7.69	-21.79	2	8	0	102	353.382	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.59	-53.23	1	8	-1	105	352.374	7	↓ MOL2 SDF SMILES Flexibase

66914636

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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)	1.25	7.71	-21.58	2	8	0	102	353.382	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	5.6	-53	1	8	-1	105	352.374	7	↓ MOL2 SDF SMILES Flexibase

65510714

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43925536

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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)	0.24	6.64	-24.17	0	10	0	133	363.355	5	↓ MOL2 SDF SMILES Flexibase

69841670

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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)	1.21	7.04	-21.49	2	8	0	102	341.371	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.92	-52.83	1	8	-1	105	340.363	6	↓ MOL2 SDF SMILES Flexibase

69841671

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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)	1.21	7.03	-21.42	2	8	0	102	341.371	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.92	-52.77	1	8	-1	105	340.363	6	↓ MOL2 SDF SMILES Flexibase

67257891

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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)	2.06	9.01	-13.5	0	5	0	53	319.162	2	↓ MOL2 SDF SMILES Flexibase

37239630

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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)	-0.01	3.74	-61.6	4	6	1	91	242.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.23	-44.32	2	6	-1	93	240.246	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.63	-81.85	3	6	0	94	241.254	2	↓ MOL2 SDF SMILES Flexibase

37295471

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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)	1.93	7.12	-13.34	1	5	0	64	254.293	1	↓ MOL2 SDF SMILES Flexibase

37328783

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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)	1.53	6.31	-13.91	1	5	0	64	240.266	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.25	-46.84	0	5	-1	67	239.258	1	↓ MOL2 SDF SMILES Flexibase

37329543

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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)	1.71	6.28	-11.88	1	5	0	64	305.135	1	↓ MOL2 SDF SMILES Flexibase

37336855

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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)	2.39	7.14	-12.92	1	5	0	64	295.129	1	↓ MOL2 SDF SMILES Flexibase

37336857

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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)	1.22	6.08	-17.03	1	5	0	64	244.229	1	↓ MOL2 SDF SMILES Flexibase

37336859

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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)	2.16	6.75	-12.48	1	5	0	64	274.711	1	↓ MOL2 SDF SMILES Flexibase

37336861

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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)	1.51	6.44	-13.63	1	5	0	64	240.266	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.38	-47.6	0	5	-1	67	239.258	1	↓ MOL2 SDF SMILES Flexibase

37336863

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6566827
35779237

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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)	1.76	6.16	-13.52	1	5	0	64	260.684	1	↓ MOL2 SDF SMILES Flexibase

37336865

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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)	1.02	6.71	-21.81	1	8	0	109	271.236	2	↓ MOL2 SDF SMILES Flexibase

37336873

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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)	1.36	6.14	-14.49	1	5	0	64	262.219	1	↓ MOL2 SDF SMILES Flexibase

37336875

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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)	2.39	6.62	-12.19	1	5	0	64	295.129	1	↓ MOL2 SDF SMILES Flexibase

37336877

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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)	1.98	6.66	-14.22	1	5	0	64	294.236	2	↓ MOL2 SDF SMILES Flexibase

42095211

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42095213

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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)	3.50	8.67	-13.97	2	7	0	93	385.493	7	↓ MOL2 SDF SMILES Flexibase

42095213

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42095211

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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)	3.50	8.52	-13.81	2	7	0	93	385.493	7	↓ MOL2 SDF SMILES Flexibase

42095243

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42095245
21603410
21603412

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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)	3.57	10.43	-14.37	1	7	0	84	397.504	7	↓ MOL2 SDF SMILES Flexibase

42095245

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42095243
21603410
21603412

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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)	3.57	10.28	-14.12	1	7	0	84	397.504	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 84822
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 = 84822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=84822&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": "84822"        

    });
</script>

ZINC 12

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