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)	2.67	5.08	-8.14	2	6	0	70	294.399	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	5.22	-34.31	3	6	1	71	295.407	4	↓ MOL2 SDF SMILES Flexibase

37090395

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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)	1.24	4.27	-38.91	2	5	1	44	239.343	5	↓ MOL2 SDF SMILES Flexibase

37090398

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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)	1.92	5.46	-36.5	2	5	1	44	267.397	6	↓ MOL2 SDF SMILES Flexibase

37090400

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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)	1.62	4.94	-37.77	2	5	1	44	253.37	6	↓ MOL2 SDF SMILES Flexibase

37090403

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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)	2.12	5.7	-38.5	2	5	1	44	267.397	7	↓ MOL2 SDF SMILES Flexibase

37090686

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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)	2.05	5.46	-36.98	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

37090687

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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)	2.05	5.79	-37.8	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

37090688

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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)	2.05	5.16	-37.94	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

37090689

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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)	2.05	5.48	-37.66	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

37230883

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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)	2.15	5.32	-9.85	1	6	0	59	280.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	5.45	-33.61	2	6	1	61	281.38	4	↓ MOL2 SDF SMILES Flexibase

37230884

Analogs

37787624

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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)	1.06	4.4	-11.2	1	5	0	50	250.346	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	4.47	-35.16	2	5	1	51	251.354	2	↓ MOL2 SDF SMILES Flexibase

37230905

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45650755
45650757

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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	5.75	-45.54	2	6	1	55	294.423	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	5.91	-81.15	3	6	2	56	295.431	4	↓ MOL2 SDF SMILES Flexibase

37231008

Analogs

37787438
37787441
37787442
37787445

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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)	1.86	4.39	-7.39	1	4	0	33	246.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.67	-40.61	2	4	1	34	247.366	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	6.8	-78.13	3	4	2	36	248.374	3	↓ MOL2 SDF SMILES Flexibase

37231009

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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)	3.38	7.77	-41.34	2	4	1	34	277.436	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	7.9	-78.79	3	4	2	36	278.444	4	↓ MOL2 SDF SMILES Flexibase

37231028

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37787578

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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)	0.98	1.82	-12.24	3	6	0	76	251.334	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	1.94	-35.73	4	6	1	77	252.342	2	↓ MOL2 SDF SMILES Flexibase

37231048

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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)	2.63	4.04	-7.98	1	4	0	33	290.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	6.52	-43.61	2	4	1	34	291.341	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	6.65	-83	3	4	2	36	292.349	4	↓ MOL2 SDF SMILES Flexibase

37292970

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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)	0.44	1.25	-19.06	3	8	0	102	295.343	6	↓ MOL2 SDF SMILES Flexibase

37292971

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37786788
37787032
37787035
37787037
37787040

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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)	-0.65	0.42	-20.05	3	7	0	93	265.317	4	↓ MOL2 SDF SMILES Flexibase

37293048

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37786788
37787032
37787035
37787037
37787040

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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)	0.15	0.4	-15.53	3	6	0	76	261.329	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	2.69	-47.11	4	6	1	77	262.337	5	↓ MOL2 SDF SMILES Flexibase

37293049

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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)	1.67	4.14	-45.87	4	6	1	77	292.407	6	↓ MOL2 SDF SMILES Flexibase

37293062

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37787192

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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)	-0.73	-2.11	-21.74	5	8	0	119	266.305	4	↓ MOL2 SDF SMILES Flexibase

37293070

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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	0.42	-16.23	3	6	0	76	305.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	2.54	-51.85	4	6	1	77	306.312	6	↓ MOL2 SDF SMILES Flexibase

37305380

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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)	1.69	4.04	-10.27	1	7	0	69	296.371	7	↓ MOL2 SDF SMILES Flexibase

37305381

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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)	0.61	3.23	-11.08	1	6	0	59	266.345	5	↓ MOL2 SDF SMILES Flexibase

37305458

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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)	1.40	3.2	-6.23	1	5	0	42	262.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.49	-39.72	2	5	1	44	263.365	6	↓ MOL2 SDF SMILES Flexibase

37305459

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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)	2.92	6.94	-38.39	2	5	1	44	293.435	7	↓ MOL2 SDF SMILES Flexibase

37305472

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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)	0.52	0.69	-12.93	3	7	0	85	267.333	5	↓ MOL2 SDF SMILES Flexibase

37305480

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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)	2.17	3.23	-7.15	1	5	0	42	306.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	5.34	-44.75	2	5	1	44	307.34	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122451
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 = 122451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122451&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": "122451"        

    });
</script>

ZINC 12

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