ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13407088

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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)	0.56	4.56	-12.29	1	5	0	79	227.223	1	↓ MOL2 SDF SMILES Flexibase

13407092

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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)	0.86	3.47	-10.13	1	5	0	64	232.239	2	↓ MOL2 SDF SMILES Flexibase

13407406

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6222106

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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)	0.08	-0.55	-10.52	3	6	0	95	234.211	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	-3.37	-44.12	2	6	-1	98	233.203	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	-3.66	-43.77	2	6	-1	98	233.203	2	↓ MOL2 SDF SMILES Flexibase

57731192

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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)	0.91	7.86	-68.55	2	7	0	99	317.345	6	↓ MOL2 SDF SMILES Flexibase

14009262

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25490206

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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)	0.78	0.96	-8.94	2	6	0	84	248.238	3	↓ MOL2 SDF SMILES Flexibase

14009278

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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)	1.50	2.81	-7.19	2	4	0	66	267.082	1	↓ MOL2 SDF SMILES Flexibase

14009280

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4526102

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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)	2.27	3.49	-8.96	2	6	0	84	355.188	5	↓ MOL2 SDF SMILES Flexibase

14009283

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2992008

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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)	2.34	4.2	-13.17	2	6	0	84	367.199	6	↓ MOL2 SDF SMILES Flexibase

14009403

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8430199

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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)	3.53	7.9	-7.48	1	5	0	64	510.069	4	↓ MOL2 SDF SMILES Flexibase

14009917

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567500

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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)	-0.17	2.88	-20.4	3	8	0	116	331.328	7	↓ MOL2 SDF SMILES Flexibase

14009920

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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)	0.99	3.41	-9.91	2	6	0	84	274.276	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.99	2.89	-10.84	2	6	0	84	274.276	4	↓ MOL2 SDF SMILES Flexibase

14009926

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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)	2.68	7.22	-12.49	1	6	0	73	393.237	7	↓ MOL2 SDF SMILES Flexibase

14009932

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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)	2.25	7.09	-8.16	1	5	0	64	286.331	5	↓ MOL2 SDF SMILES Flexibase

14010023

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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)	1.75	3.68	-14.48	2	6	0	84	398.156	4	↓ MOL2 SDF SMILES Flexibase

14010028

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Popular Name: methyl methyl

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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)	0.66	3.24	-14	2	7	0	101	276.248	5	↓ MOL2 SDF SMILES Flexibase

14010034

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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)	2.02	3.27	-8.15	2	4	0	66	257.076	1	↓ MOL2 SDF SMILES Flexibase

14010040

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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)	0.81	-0.51	-9.91	3	6	0	95	313.107	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	-1.45	-98.3	1	6	-2	101	311.091	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	-3.14	-41.55	2	6	-1	98	312.099	2	↓ MOL2 SDF SMILES Flexibase

14010105

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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)	1.19	0.41	-9.77	3	6	0	95	327.134	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	-2.22	-41.97	2	6	-1	98	326.126	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	-1.93	-41.44	2	6	-1	98	326.126	3	↓ MOL2 SDF SMILES Flexibase

14010261

Analogs

561186

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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)	2.02	6.8	-9.05	1	6	0	67	317.389	6	↓ MOL2 SDF SMILES Flexibase

14011251

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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)	1.61	3.31	-9.61	2	4	0	66	256.183	2	↓ MOL2 SDF SMILES Flexibase

14011254

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Popular Name: methyl methyl

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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)	0.91	2.94	-11.14	2	6	0	92	246.222	3	↓ MOL2 SDF SMILES Flexibase

14011261

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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)	1.29	0.39	-12.66	3	6	0	95	282.683	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.29	0.91	-10.51	3	6	0	95	282.683	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	-0.57	-103.25	1	6	-2	101	280.667	3	↓ MOL2 SDF SMILES Flexibase

14011330

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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)	-0.51	0.39	-20.28	4	8	0	127	305.29	6	↓ MOL2 SDF SMILES Flexibase

14011364

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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)	1.43	2.4	-9.73	3	6	0	95	288.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-0.73	-43.13	2	6	-1	98	287.295	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-0.43	-43.76	2	6	-1	98	287.295	5	↓ MOL2 SDF SMILES Flexibase

14011426

Analogs

573778

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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)	0.40	2.82	-50.95	2	7	-1	115	275.24	4	↓ MOL2 SDF SMILES Flexibase

14011428

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573778

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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)	0.40	2.8	-50.7	2	7	-1	115	275.24	4	↓ MOL2 SDF SMILES Flexibase

2986053

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72920

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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)	1.25	-2.47	-52.37	2	7	-1	115	330.103	4	↓ MOL2 SDF SMILES Flexibase

2986175

Analogs

16156175

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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	-1.93	-8.41	2	6	0	84	276.292	5	↓ MOL2 SDF SMILES Flexibase

2986204

Analogs

13939774

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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)	1.35	3.64	-12.33	2	6	0	84	306.705	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	0.82	-44.27	1	6	-1	87	305.697	4	↓ MOL2 SDF SMILES Flexibase

2986469

Analogs

13896715

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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)	0.54	-0.58	-12.66	2	6	0	84	272.26	4	↓ MOL2 SDF SMILES Flexibase

2986669

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13895089

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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	4.68	-12.01	2	6	0	84	365.183	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	1.86	-43.85	1	6	-1	87	364.175	5	↓ MOL2 SDF SMILES Flexibase

4736592

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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)	1.90	4.34	-9.4	2	6	0	84	367.199	5	↓ MOL2 SDF SMILES Flexibase

64540624

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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)	1.98	3.48	-8.79	2	5	0	75	260.293	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	0.64	-45.29	1	5	-1	78	259.285	3	↓ MOL2 SDF SMILES Flexibase

64549792

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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)	1.66	2.68	-8.38	2	6	0	84	276.292	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	-0.14	-46.31	1	6	-1	87	275.284	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135547
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 = 135547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135547&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": "135547"        

    });
</script>

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