ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44243033

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)	1.02	4.21	-46.96	0	6	-1	90	348.198	6	↓ MOL2 SDF SMILES Flexibase

44243048

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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)	-0.17	3.77	-49.94	0	6	-1	90	334.171	5	↓ MOL2 SDF SMILES Flexibase

44243251

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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)	0.69	2.65	-11.6	2	5	0	76	364.29	6	↓ MOL2 SDF SMILES Flexibase

44243370

Analogs

52214162
52299806
52299810
52299811
52299814

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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)	1.25	1.15	-7.67	1	4	0	59	277.143	3	↓ MOL2 SDF SMILES Flexibase

44243541

Analogs

36264751
36264752
36264753
36264754

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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)	0.40	-1.32	-51.53	4	5	1	87	293.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.7	-35.91	3	5	0	89	292.158	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.68	-7.83	3	5	0	85	292.158	3	↓ MOL2 SDF SMILES Flexibase

44243543

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36264751
36264752
36264753
36264754

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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)	0.40	-1.51	-52.54	4	5	1	87	293.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.82	-42.87	3	5	0	89	292.158	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.83	-7.98	3	5	0	85	292.158	3	↓ MOL2 SDF SMILES Flexibase

44243545

Analogs

36264751
36264752
36264753
36264754

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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)	0.40	-1.51	-52.09	4	5	1	87	293.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.82	-42.83	3	5	0	89	292.158	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.83	-8.7	3	5	0	85	292.158	3	↓ MOL2 SDF SMILES Flexibase

44243547

Analogs

36264751
36264752
36264753
36264754

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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)	0.40	-1.32	-52.2	4	5	1	87	293.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.7	-35.9	3	5	0	89	292.158	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-1.63	-8.29	3	5	0	85	292.158	3	↓ MOL2 SDF SMILES Flexibase

50652539

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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)	1.40	4.04	-9.55	1	5	0	62	269.37	6	↓ MOL2 SDF SMILES Flexibase

50652540

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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)	1.78	5.01	-9.52	1	5	0	62	283.397	7	↓ MOL2 SDF SMILES Flexibase

50652542

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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)	2.28	5.48	-9.42	1	5	0	62	297.424	8	↓ MOL2 SDF SMILES Flexibase

50652556

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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)	2.36	4.63	-7.79	1	5	0	62	348.266	6	↓ MOL2 SDF SMILES Flexibase

50652558

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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)	2.74	5.6	-7.84	1	5	0	62	362.293	7	↓ MOL2 SDF SMILES Flexibase

50652559

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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)	3.24	6.07	-7.65	1	5	0	62	376.32	8	↓ MOL2 SDF SMILES Flexibase

50652561

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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)	1.25	2.47	-9.66	2	5	0	76	255.343	5	↓ MOL2 SDF SMILES Flexibase

50652566

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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)	1.03	2.85	-9.07	2	5	0	76	255.343	5	↓ MOL2 SDF SMILES Flexibase

50652575

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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)	1.99	3.45	-7.45	2	5	0	76	334.239	5	↓ MOL2 SDF SMILES Flexibase

36139081

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)	1.93	1.42	-7.67	1	4	0	59	267.137	3	↓ MOL2 SDF SMILES Flexibase

12536993

Analogs

44243370
6548204

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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)	0.30	0.55	-9.81	1	4	0	59	198.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	0.83	-41.27	2	4	1	60	199.255	3	↓ MOL2 SDF SMILES Flexibase

37080297

Analogs

42782276

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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)	0.51	1.61	-10.72	3	6	0	88	256.331	5	↓ MOL2 SDF SMILES Flexibase

37081443

Analogs

42782276
20282905
6122026

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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)	0.13	0.84	-10.64	3	6	0	88	242.304	4	↓ MOL2 SDF SMILES Flexibase

37097359

Analogs

7262253
3317481

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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)	2.44	4.14	-8.19	0	4	0	50	274.773	5	↓ MOL2 SDF SMILES Flexibase

37097652

Analogs

42782276
20282905
6122026

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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)	1.01	2.37	-10.52	3	6	0	88	270.358	6	↓ MOL2 SDF SMILES Flexibase

70199095

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)	2.02	3.7	-9.59	2	5	0	76	283.397	6	↓ MOL2 SDF SMILES Flexibase

70302103

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)	0.36	5.31	-51.11	0	9	-1	136	314.299	7	↓ MOL2 SDF SMILES Flexibase

70302105

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)	-0.82	4.87	-51.82	0	9	-1	136	300.272	6	↓ MOL2 SDF SMILES Flexibase

70302181

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)	0.30	5.15	-16.73	0	8	0	120	296.308	6	↓ MOL2 SDF SMILES Flexibase

70302298

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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)	0.21	1.78	-12.14	1	8	0	116	287.297	6	↓ MOL2 SDF SMILES Flexibase

70302399

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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)	-0.26	-0.21	-59.79	4	8	1	133	259.267	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-0.59	-36.92	3	8	0	135	258.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.57	-12.37	3	8	0	131	258.259	4	↓ MOL2 SDF SMILES Flexibase

70302400

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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)	-0.26	-0.4	-58.61	4	8	1	133	259.267	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-0.71	-42.96	3	8	0	135	258.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.72	-12.81	3	8	0	131	258.259	4	↓ MOL2 SDF SMILES Flexibase

70302401

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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)	-0.26	-0.4	-58.71	4	8	1	133	259.267	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-0.71	-43.54	3	8	0	135	258.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.73	-13.4	3	8	0	131	258.259	4	↓ MOL2 SDF SMILES Flexibase

70302402

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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)	-0.26	-0.21	-61.41	4	8	1	133	259.267	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-0.6	-36.9	3	8	0	135	258.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.52	-12.55	3	8	0	131	258.259	4	↓ MOL2 SDF SMILES Flexibase

70302788

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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)	0.61	2.74	-10.93	2	7	0	103	299.352	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6169
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 = 6169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6169&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": "6169"        

    });
</script>

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