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)	0.12	2.73	-41.78	3	4	1	63	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	2.49	-15.67	2	4	0	61	207.277	3	↓ MOL2 SDF SMILES Flexibase

68898039

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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)	0.12	3.01	-40.77	3	4	1	63	208.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	2.72	-14.37	2	4	0	61	207.277	3	↓ MOL2 SDF SMILES Flexibase

68898057

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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)	0.04	3.16	-40.19	2	4	1	52	194.258	4	↓ MOL2 SDF SMILES Flexibase

68898062

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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)	0.04	3.38	-53.68	2	4	1	52	194.258	4	↓ MOL2 SDF SMILES Flexibase

68898069

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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)	0.42	4.17	-39.07	2	4	1	52	208.285	5	↓ MOL2 SDF SMILES Flexibase

68898073

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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)	0.42	4.38	-53.21	2	4	1	52	208.285	5	↓ MOL2 SDF SMILES Flexibase

68898075

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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)	-0.86	1.79	-42.2	3	4	1	63	180.231	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	1.58	-15.36	2	4	0	61	179.223	3	↓ MOL2 SDF SMILES Flexibase

68898079

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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)	-0.86	2.06	-59.14	3	4	1	63	180.231	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	1.76	-17.45	2	4	0	61	179.223	3	↓ MOL2 SDF SMILES Flexibase

68898082

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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	4.92	-39.33	2	4	1	52	222.312	6	↓ MOL2 SDF SMILES Flexibase

68898087

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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	5.13	-54.1	2	4	1	52	222.312	6	↓ MOL2 SDF SMILES Flexibase

68900749

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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)	0.80	3.91	-50.12	2	4	1	52	208.285	4	↓ MOL2 SDF SMILES Flexibase

68900753

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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)	0.80	4.02	-51.77	2	4	1	52	208.285	4	↓ MOL2 SDF SMILES Flexibase

68900756

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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)	1.17	4.81	-37.71	2	4	1	52	222.312	5	↓ MOL2 SDF SMILES Flexibase

68900766

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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)	1.17	5.02	-51.27	2	4	1	52	222.312	5	↓ MOL2 SDF SMILES Flexibase

68900777

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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)	-0.11	2.43	-40.99	3	4	1	63	194.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.1	-13.2	2	4	0	61	193.25	3	↓ MOL2 SDF SMILES Flexibase

68900782

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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)	-0.11	2.69	-57.21	3	4	1	63	194.258	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.35	-15.78	2	4	0	61	193.25	3	↓ MOL2 SDF SMILES Flexibase

68909880

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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	2.11	-17.48	1	4	0	55	208.261	3	↓ MOL2 SDF SMILES Flexibase

68909885

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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	2.94	-17.36	1	4	0	55	208.261	3	↓ MOL2 SDF SMILES Flexibase

68910401

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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)	0.38	2.39	-15.73	1	4	0	55	194.234	3	↓ MOL2 SDF SMILES Flexibase

68910404

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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)	0.38	1.98	-17.6	1	4	0	55	194.234	3	↓ MOL2 SDF SMILES Flexibase

69076056

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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	5.21	-37.16	2	4	1	52	236.339	5	↓ MOL2 SDF SMILES Flexibase

69076060

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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	5.76	-50.32	2	4	1	52	236.339	5	↓ MOL2 SDF SMILES Flexibase

69076081

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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)	1.91	5.96	-37.33	2	4	1	52	250.366	6	↓ MOL2 SDF SMILES Flexibase

69076086

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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)	1.91	6.51	-51.08	2	4	1	52	250.366	6	↓ MOL2 SDF SMILES Flexibase

69079209

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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	5.56	-37.92	2	4	1	52	236.339	6	↓ MOL2 SDF SMILES Flexibase

69079212

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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	5.77	-52.12	2	4	1	52	236.339	6	↓ MOL2 SDF SMILES Flexibase

69092752

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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)	-0.37	1.75	-17.02	1	4	0	55	180.207	3	↓ MOL2 SDF SMILES Flexibase

69092755

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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)	-0.37	1.34	-18.88	1	4	0	55	180.207	3	↓ MOL2 SDF SMILES Flexibase

70103980

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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	7.09	-50.22	0	5	-1	75	263.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	8.21	-36.22	1	5	0	76	264.325	5	↓ MOL2 SDF SMILES Flexibase

70103981

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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	7.25	-49.08	0	5	-1	75	263.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	8.35	-35.23	1	5	0	76	264.325	5	↓ MOL2 SDF SMILES Flexibase

70103990

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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	7.8	-48.31	0	5	-1	75	277.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	8.91	-44.72	1	5	0	76	278.352	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	5.82	-18.82	1	5	0	72	278.352	6	↓ MOL2 SDF SMILES Flexibase

70103991

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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	7.96	-47.81	0	5	-1	75	277.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	5.98	-18.17	1	5	0	72	278.352	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	9.07	-44.34	1	5	0	76	278.352	6	↓ MOL2 SDF SMILES Flexibase

70104002

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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)	1.74	8.1	-49.84	0	5	-1	75	277.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	9.2	-34.94	1	5	0	76	278.352	6	↓ MOL2 SDF SMILES Flexibase

70104003

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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)	1.74	8.16	-49.06	0	5	-1	75	277.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	9.26	-34.3	1	5	0	76	278.352	6	↓ MOL2 SDF SMILES Flexibase

70104008

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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)	2.26	8.89	-48.3	0	5	-1	75	291.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	6.91	-18.88	1	5	0	72	292.379	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.99	-44.26	1	5	0	76	292.379	7	↓ MOL2 SDF SMILES Flexibase

70104009

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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)	2.26	8.94	-47.8	0	5	-1	75	291.371	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	6.97	-18.13	1	5	0	72	292.379	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	10.05	-43.89	1	5	0	76	292.379	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245725
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 = 245725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245725&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": "245725"        

    });
</script>

ZINC 12

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