ZINC 12

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ZINC Item

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62803385

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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)	0.06	1.36	-55.27	3	6	1	85	276.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.07	-11.76	2	6	0	83	275.308	4	↓ MOL2 SDF SMILES Flexibase

62803386

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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)	0.06	1.37	-58.45	3	6	1	85	276.316	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.08	-10.26	2	6	0	83	275.308	4	↓ MOL2 SDF SMILES Flexibase

62803451

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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)	0.08	1.69	-55.14	3	6	1	85	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	1.39	-11.65	2	6	0	83	275.308	5	↓ MOL2 SDF SMILES Flexibase

62803452

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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)	0.08	1.7	-58.39	3	6	1	85	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	1.4	-10.15	2	6	0	83	275.308	5	↓ MOL2 SDF SMILES Flexibase

62803543

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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)	-0.99	0.3	-55.71	3	6	1	85	248.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.99	-0	-12.21	2	6	0	83	247.254	3	↓ MOL2 SDF SMILES Flexibase

62803544

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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)	-0.99	0.32	-58.91	3	6	1	85	248.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.99	0.01	-10.71	2	6	0	83	247.254	3	↓ MOL2 SDF SMILES Flexibase

62803561

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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	0.91	-55.46	3	6	1	85	262.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	0.62	-11.94	2	6	0	83	261.281	4	↓ MOL2 SDF SMILES Flexibase

62803562

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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	0.93	-58.65	3	6	1	85	262.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	0.63	-10.42	2	6	0	83	261.281	4	↓ MOL2 SDF SMILES Flexibase

62804027

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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)	2.31	3.11	-49.34	2	6	1	74	290.343	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	1.86	-10.93	1	6	0	69	289.335	5	↓ MOL2 SDF SMILES Flexibase

62804028

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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)	2.31	3.11	-49.33	2	6	1	74	290.343	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	1.87	-10.24	1	6	0	69	289.335	5	↓ MOL2 SDF SMILES Flexibase

62804085

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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)	2.33	3.44	-49.22	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	2.19	-10.78	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62804086

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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	3.44	-49.24	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	2.2	-10.07	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62804169

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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)	1.26	2.05	-49.88	2	6	1	74	262.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	0.8	-11.35	1	6	0	69	261.281	4	↓ MOL2 SDF SMILES Flexibase

62804170

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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)	1.26	2.06	-49.75	2	6	1	74	262.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	0.81	-10.67	1	6	0	69	261.281	4	↓ MOL2 SDF SMILES Flexibase

62804187

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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)	1.83	2.67	-49.56	2	6	1	74	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	1.42	-11.06	1	6	0	69	275.308	5	↓ MOL2 SDF SMILES Flexibase

62804188

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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)	1.83	2.67	-49.55	2	6	1	74	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	1.43	-10.37	1	6	0	69	275.308	5	↓ MOL2 SDF SMILES Flexibase

62804659

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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)	1.63	2.87	-48.58	2	6	1	74	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	1.71	-11.16	1	6	0	69	275.308	5	↓ MOL2 SDF SMILES Flexibase

62804660

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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)	1.63	2.87	-48.65	2	6	1	74	276.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	1.73	-10.37	1	6	0	69	275.308	5	↓ MOL2 SDF SMILES Flexibase

62804677

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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)	2.21	3.51	-48.37	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.33	-10.85	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62804678

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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)	2.21	3.51	-48.33	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.36	-10.17	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62805053

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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)	2.14	3.64	-49.4	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.47	-11.03	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62805054

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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)	2.14	3.63	-49.43	2	6	1	74	290.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	2.49	-10.25	1	6	0	69	289.335	6	↓ MOL2 SDF SMILES Flexibase

62805657

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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)	0.70	-0.33	-13.77	1	6	0	78	248.238	3	↓ MOL2 SDF SMILES Flexibase

62805658

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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)	0.70	-0.33	-12.5	1	6	0	78	248.238	3	↓ MOL2 SDF SMILES Flexibase

62805675

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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)	1.28	0.28	-13.51	1	6	0	78	262.265	4	↓ MOL2 SDF SMILES Flexibase

62805676

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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)	1.28	0.28	-12.21	1	6	0	78	262.265	4	↓ MOL2 SDF SMILES Flexibase

62805839

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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)	1.76	0.72	-13.33	1	6	0	78	276.292	4	↓ MOL2 SDF SMILES Flexibase

62805840

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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	0.72	-12.05	1	6	0	78	276.292	4	↓ MOL2 SDF SMILES Flexibase

62805903

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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	1.05	-13.21	1	6	0	78	276.292	5	↓ MOL2 SDF SMILES Flexibase

62805904

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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	1.05	-11.91	1	6	0	78	276.292	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 274996
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 = 274996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=274996&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": "274996"        

    });
</script>

ZINC 12

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