ZINC 12

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ZINC Item

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70307927

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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)	3.89	8.16	-4.02	1	2	0	25	261.409	2	↓ MOL2 SDF SMILES Flexibase

70307928

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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)	3.89	8.06	-4.16	1	2	0	25	261.409	2	↓ MOL2 SDF SMILES Flexibase

70307929

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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)	3.89	8.15	-4.24	1	2	0	25	261.409	2	↓ MOL2 SDF SMILES Flexibase

70307930

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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)	3.89	8.05	-4.1	1	2	0	25	261.409	2	↓ MOL2 SDF SMILES Flexibase

70307931

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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)	3.23	7.59	-6.5	1	2	0	25	247.382	2	↓ MOL2 SDF SMILES Flexibase

70307932

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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)	3.23	7.4	-6.34	1	2	0	25	247.382	2	↓ MOL2 SDF SMILES Flexibase

70307933

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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)	3.23	7.26	-6.39	1	2	0	25	247.382	2	↓ MOL2 SDF SMILES Flexibase

70307934

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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)	3.23	7.39	-6.58	1	2	0	25	247.382	2	↓ MOL2 SDF SMILES Flexibase

70307935

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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)	3.00	7.25	-5.9	1	2	0	25	233.355	2	↓ MOL2 SDF SMILES Flexibase

70307936

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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)	3.00	7.15	-6.02	1	2	0	25	233.355	2	↓ MOL2 SDF SMILES Flexibase

70307937

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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)	3.00	7.24	-6.09	1	2	0	25	233.355	2	↓ MOL2 SDF SMILES Flexibase

70307938

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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)	3.00	7.15	-5.88	1	2	0	25	233.355	2	↓ MOL2 SDF SMILES Flexibase

70307939

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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)	4.11	8.38	-4.49	1	2	0	25	275.436	2	↓ MOL2 SDF SMILES Flexibase

70307940

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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)	4.11	8.33	-4.4	1	2	0	25	275.436	2	↓ MOL2 SDF SMILES Flexibase

70307941

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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)	4.11	8.2	-4.48	1	2	0	25	275.436	2	↓ MOL2 SDF SMILES Flexibase

70307942

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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)	4.11	8.23	-4.53	1	2	0	25	275.436	2	↓ MOL2 SDF SMILES Flexibase

70307971

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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)	2.41	8.91	-38.34	3	2	1	33	275.46	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	8.6	-2.55	2	2	0	31	274.452	2	↓ MOL2 SDF SMILES Flexibase

70307972

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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)	2.41	8.86	-38.13	3	2	1	33	275.46	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	8.55	-2.58	2	2	0	31	274.452	2	↓ MOL2 SDF SMILES Flexibase

70307973

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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)	2.41	8.72	-38.32	3	2	1	33	275.46	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	8.41	-3.58	2	2	0	31	274.452	2	↓ MOL2 SDF SMILES Flexibase

70307974

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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)	2.41	8.76	-38.36	3	2	1	33	275.46	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	8.45	-3.56	2	2	0	31	274.452	2	↓ MOL2 SDF SMILES Flexibase

70307975

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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)	1.30	7.84	-37.8	3	2	1	33	233.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	7.53	-3.52	2	2	0	31	232.371	2	↓ MOL2 SDF SMILES Flexibase

70307976

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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)	1.30	7.75	-37.87	3	2	1	33	233.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	7.43	-3.65	2	2	0	31	232.371	2	↓ MOL2 SDF SMILES Flexibase

70307977

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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)	1.30	7.83	-37.86	3	2	1	33	233.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	7.51	-3.25	2	2	0	31	232.371	2	↓ MOL2 SDF SMILES Flexibase

70307978

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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)	1.30	7.73	-37.77	3	2	1	33	233.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	7.42	-3.26	2	2	0	31	232.371	2	↓ MOL2 SDF SMILES Flexibase

70307981

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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)	2.19	8.7	-38.27	3	2	1	33	261.433	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	8.38	-2.31	2	2	0	31	260.425	2	↓ MOL2 SDF SMILES Flexibase

70307982

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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)	2.19	8.61	-38.31	3	2	1	33	261.433	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	8.28	-2.27	2	2	0	31	260.425	2	↓ MOL2 SDF SMILES Flexibase

70307983

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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)	2.19	8.68	-38.31	3	2	1	33	261.433	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	8.37	-3.3	2	2	0	31	260.425	2	↓ MOL2 SDF SMILES Flexibase

70307984

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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)	2.19	8.59	-38.18	3	2	1	33	261.433	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	8.28	-3.15	2	2	0	31	260.425	2	↓ MOL2 SDF SMILES Flexibase

70307985

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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)	1.53	8.18	-37.84	3	2	1	33	247.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.88	-4.06	2	2	0	31	246.398	2	↓ MOL2 SDF SMILES Flexibase

70307986

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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)	1.53	7.99	-37.84	3	2	1	33	247.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.68	-3.93	2	2	0	31	246.398	2	↓ MOL2 SDF SMILES Flexibase

70307987

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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)	1.53	7.86	-37.93	3	2	1	33	247.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.53	-3.75	2	2	0	31	246.398	2	↓ MOL2 SDF SMILES Flexibase

70307988

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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)	1.53	7.98	-37.92	3	2	1	33	247.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	7.66	-3.74	2	2	0	31	246.398	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 534208
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 = 534208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=534208&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": "534208"        

    });
</script>

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