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)	1.09	4.87	-61.98	3	3	1	48	217.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.55	-8.58	2	3	0	46	216.284	1	↓ MOL2 SDF SMILES Flexibase

69731387

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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)	1.09	4.75	-62.35	3	3	1	48	217.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.44	-8.29	2	3	0	46	216.284	1	↓ MOL2 SDF SMILES Flexibase

70195433

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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)	1.70	5.56	-61.26	3	3	1	48	231.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.23	-7.6	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195434

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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)	1.70	5.52	-62.04	3	3	1	48	231.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.2	-8.1	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195435

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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)	1.70	5.51	-62.18	3	3	1	48	231.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.2	-8.28	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195436

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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)	1.70	5.48	-62.62	3	3	1	48	231.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.16	-8.42	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

48796855

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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)	3.83	8.92	-12.82	0	2	0	20	302.176	1	↓ MOL2 SDF SMILES Flexibase

48796857

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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)	3.83	8.96	-12.8	0	2	0	20	302.176	1	↓ MOL2 SDF SMILES Flexibase

37322809

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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)	3.24	8.69	-59.11	0	4	-1	60	258.297	2	↓ MOL2 SDF SMILES Flexibase

37322810

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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)	3.24	8.72	-58.9	0	4	-1	60	258.297	2	↓ MOL2 SDF SMILES Flexibase

37322812

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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)	3.24	8.72	-58.86	0	4	-1	60	258.297	2	↓ MOL2 SDF SMILES Flexibase

37322814

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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)	3.24	8.77	-58.68	0	4	-1	60	258.297	2	↓ MOL2 SDF SMILES Flexibase

37322823

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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	8.18	-58.69	0	4	-1	60	244.27	2	↓ MOL2 SDF SMILES Flexibase

37837387

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8783039
36754919

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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)	2.23	9.02	-58.59	0	5	-1	70	274.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	6.99	-15.99	1	5	0	67	275.304	3	↓ MOL2 SDF SMILES Flexibase

37837388

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8783039
36754919

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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)	2.23	9.12	-53.06	0	5	-1	70	274.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.13	-11.89	1	5	0	67	275.304	3	↓ MOL2 SDF SMILES Flexibase

37837389

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8783039
36754919

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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)	2.23	9.11	-51.82	0	5	-1	70	274.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.12	-11	1	5	0	67	275.304	3	↓ MOL2 SDF SMILES Flexibase

37837390

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8783039
36754919

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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)	2.23	9.07	-58.17	0	5	-1	70	274.296	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.46	-14.49	1	5	0	67	275.304	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34744
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 = 34744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34744&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": "34744"        

    });
</script>

ZINC 12

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