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)	3.54	9.7	-130.26	4	2	2	32	284.447	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	9.6	-30.37	3	2	1	30	283.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.31	-51.29	3	2	1	31	283.439	3	↓ MOL2 SDF SMILES Flexibase

19994159

Analogs

21789252
21789256
21789261
21805225
21813368

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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)	3.54	9.74	-131.07	4	2	2	32	284.447	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	9.63	-31.84	3	2	1	30	283.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.69	-50.59	3	2	1	31	283.439	3	↓ MOL2 SDF SMILES Flexibase

19994163

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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)	3.54	9.64	-124.83	4	2	2	32	284.447	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	9.27	-31.68	3	2	1	30	283.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.11	-47.35	3	2	1	31	283.439	3	↓ MOL2 SDF SMILES Flexibase

37083001

Analogs

19994159
32445472
32445473
32445470

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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)	3.69	6.85	-47.14	3	2	1	31	283.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	8.56	-29.43	3	2	1	30	283.439	4	↓ MOL2 SDF SMILES Flexibase

37083002

Analogs

19994159
32445472
32445473
32445470

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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)	3.69	7.95	-48.85	3	2	1	31	283.439	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	9.49	-29.65	3	2	1	30	283.439	4	↓ MOL2 SDF SMILES Flexibase

13682086

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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)	3.55	7.36	-35.61	2	3	1	34	272.368	3	↓ MOL2 SDF SMILES Flexibase

62959786

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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)	4.23	9.99	-38.88	3	2	1	30	283.439	3	↓ MOL2 SDF SMILES Flexibase

66880279

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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)	3.65	9.75	-49.28	1	4	1	42	361.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.86	-11.6	0	4	0	41	360.523	5	↓ MOL2 SDF SMILES Flexibase

66880281

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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)	3.65	9.75	-47.75	1	4	1	42	361.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.83	-10.48	0	4	0	41	360.523	5	↓ MOL2 SDF SMILES Flexibase

66883966

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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)	3.65	9.56	-50.23	1	4	1	42	361.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.53	-11.84	0	4	0	41	360.523	5	↓ MOL2 SDF SMILES Flexibase

66883968

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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)	3.65	9.56	-48.84	1	4	1	42	361.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	7.65	-10.81	0	4	0	41	360.523	5	↓ MOL2 SDF SMILES Flexibase

65534647

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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)	5.91	9.88	-42.58	2	4	1	43	327.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	7.98	-7.29	1	4	0	42	326.44	5	↓ MOL2 SDF SMILES Flexibase

65534652

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)	5.91	9.89	-43.89	2	4	1	43	327.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.91	7.83	-8.08	1	4	0	42	326.44	5	↓ MOL2 SDF SMILES Flexibase

65606515

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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)	3.42	7.93	-48.64	2	4	1	51	347.504	5	↓ MOL2 SDF SMILES Flexibase

65606519

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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)	3.42	7.93	-48.73	2	4	1	51	347.504	5	↓ MOL2 SDF SMILES Flexibase

66057052

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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)	1.36	7.28	-51.05	4	4	1	60	284.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5.03	-12.04	3	4	0	58	283.375	3	↓ MOL2 SDF SMILES Flexibase

66057085

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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)	1.36	7.24	-43.03	4	4	1	60	284.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5	-9.91	3	4	0	58	283.375	3	↓ MOL2 SDF SMILES Flexibase

66057086

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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)	1.36	7.24	-42.92	4	4	1	60	284.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	5	-9.93	3	4	0	58	283.375	3	↓ MOL2 SDF SMILES Flexibase

66057129

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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)	3.51	11.26	-101.99	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase

66057146

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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)	3.51	11.23	-106.34	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9	-40.11	2	2	1	20	283.439	5	↓ MOL2 SDF SMILES Flexibase

66057147

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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)	3.51	11.24	-106.25	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9	-40.27	2	2	1	20	283.439	5	↓ MOL2 SDF SMILES Flexibase

70187477

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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)	2.96	9.14	-98.76	4	2	2	32	270.42	4	↓ MOL2 SDF SMILES Flexibase

70189037

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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)	3.94	11.02	-94.87	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase

70190403

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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)	3.88	8.68	-43.41	2	2	1	20	283.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	10.84	-109.54	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase

70190404

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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)	3.88	8.71	-43.37	2	2	1	20	283.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	10.84	-110.36	3	2	2	21	284.447	5	↓ MOL2 SDF SMILES Flexibase

37312682

Analogs

22052225

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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)	3.18	5.48	-50.18	3	3	1	40	299.438	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.4	-32.65	3	3	1	40	299.438	4	↓ MOL2 SDF SMILES Flexibase

37312684

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22052235

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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)	3.09	6.49	-48.99	3	3	1	40	299.438	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	8.01	-36.74	3	3	1	40	299.438	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16862
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 = 16862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16862&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": "16862"        

    });
</script>

ZINC 12

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