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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

6037202

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Popular Name: INN) INN)

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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)	2.83	-0.81	-45.8	0	3	-1	53	311.18	3	↓ MOL2 SDF SMILES Flexibase

737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: profen profen

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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)	4.49	-0.17	-48.86	0	3	-1	53	282.344	3	↓ MOL2 SDF SMILES Flexibase

738

Analogs

1999252

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Popular Name: RS-6245 RS-6245

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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	-5.11	-39.79	3	4	1	58	217.314	6	↓ MOL2 SDF SMILES Flexibase

851

Analogs

1846293

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Popular Name: 156-S 156-S

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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)	2.97	-0.78	-47.92	0	4	-1	62	248.283	4	↓ MOL2 SDF SMILES Flexibase

39763700

Analogs

2869069
9262458

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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)	1.79	8.19	-25.01	2	12	0	157	477.528	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	6.98	-46.8	1	12	-1	163	476.52	10	↓ MOL2 SDF SMILES Flexibase

751858

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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)	4.14	-1.31	-11.73	1	4	0	59	379.279	2	↓ MOL2 SDF SMILES Flexibase

751859

Analogs

4889859
204289

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	3.39	-0.51	-14.26	1	6	0	77	360.435	4	↓ MOL2 SDF SMILES Flexibase

751860

Analogs

6304626
6388196

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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)	5.11	0.11	-14.07	1	5	0	68	392.48	4	↓ MOL2 SDF SMILES Flexibase

751861

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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)	3.42	-4.16	-18.05	1	7	0	96	435.571	6	↓ MOL2 SDF SMILES Flexibase

751862

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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)	2.67	-4.52	-18.32	1	7	0	96	407.517	4	↓ MOL2 SDF SMILES Flexibase

751863

Analogs

36633005
36633006

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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)	3.57	-5.27	-17.53	1	7	0	96	447.582	4	↓ MOL2 SDF SMILES Flexibase

751864

Analogs

4889859

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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)	5.08	0.12	-16.81	1	5	0	68	392.48	4	↓ MOL2 SDF SMILES Flexibase

751865

Analogs

4889859

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Popular Name:

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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	-0.18	-16.2	1	6	0	77	360.435	4	↓ MOL2 SDF SMILES Flexibase

751873

Analogs

9714692

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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)	4.52	-4.33	-20.39	2	7	0	105	469.588	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	-3.91	-58.56	1	7	-1	107	468.58	5	↓ MOL2 SDF SMILES Flexibase

43608228

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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)	2.83	6.17	-36.58	3	5	1	58	297.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	4.23	-7.73	2	5	0	57	296.44	5	↓ MOL2 SDF SMILES Flexibase

39763759

Analogs

9426900
8990777
4736415

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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)	3.45	9.53	-17.94	1	11	0	137	462.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	8.32	-37.27	0	11	-1	143	461.505	8	↓ MOL2 SDF SMILES Flexibase

43608242

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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)	3.46	7.45	-48.52	2	5	1	60	348.492	6	↓ MOL2 SDF SMILES Flexibase

751955

Analogs

567763

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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)	3.46	-0.56	-14.09	1	5	0	62	343.452	3	↓ MOL2 SDF SMILES Flexibase

39763769

Analogs

9303314

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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	6.89	-13.24	1	8	0	85	424.596	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.14	-48.66	2	8	1	86	425.604	8	↓ MOL2 SDF SMILES Flexibase

751958

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Popular Name:

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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)	3.97	-1.33	-14.51	1	4	0	59	360.504	5	↓ MOL2 SDF SMILES Flexibase

751963

Analogs

567763

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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)	4.21	-0.03	-13.58	1	5	0	62	371.506	5	↓ MOL2 SDF SMILES Flexibase

39763771

Analogs

9303314

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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	6.89	-13.27	1	8	0	85	424.596	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	9.14	-48.76	2	8	1	86	425.604	8	↓ MOL2 SDF SMILES Flexibase

39763772

Analogs

1124533

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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)	4.19	11.76	-23.45	1	8	0	91	481.603	10	↓ MOL2 SDF SMILES Flexibase

39763773

Analogs

1124533

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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)	4.19	11.79	-21.57	1	8	0	91	481.603	10	↓ MOL2 SDF SMILES Flexibase

39763777

Analogs

8784812

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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)	4.70	11.65	-16.45	1	7	0	86	435.534	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	10.24	-48.19	0	7	-1	92	434.526	5	↓ MOL2 SDF SMILES Flexibase

752062

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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)	4.32	-2.04	-15.56	1	4	0	50	363.467	3	↓ MOL2 SDF SMILES Flexibase

61697959

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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)	1.08	5.84	-47.04	3	3	1	44	282.82	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.51	-5.39	2	3	0	42	281.812	4	↓ MOL2 SDF SMILES Flexibase

43608297

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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)	2.32	6.28	-36.42	3	5	1	58	295.432	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.35	-7.59	2	5	0	57	294.424	4	↓ MOL2 SDF SMILES Flexibase

61697960

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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)	1.08	5.83	-46.52	3	3	1	44	282.82	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.53	-4.88	2	3	0	42	281.812	4	↓ MOL2 SDF SMILES Flexibase

61697961

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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)	3.33	7.6	-41.48	2	3	1	33	296.847	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.43	-4.5	1	3	0	28	295.839	5	↓ MOL2 SDF SMILES Flexibase

61697962

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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)	3.33	7.6	-41.09	2	3	1	33	296.847	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.43	-5.28	1	3	0	28	295.839	5	↓ MOL2 SDF SMILES Flexibase

61697965

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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)	3.71	8.45	-40.07	2	3	1	33	310.874	6	↓ MOL2 SDF SMILES Flexibase

61697966

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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)	3.71	8.45	-39.67	2	3	1	33	310.874	6	↓ MOL2 SDF SMILES Flexibase

61697969

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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)	4.21	9.22	-40.83	2	3	1	33	324.901	7	↓ MOL2 SDF SMILES Flexibase

61697970

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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)	4.21	9.2	-40.48	2	3	1	33	324.901	7	↓ MOL2 SDF SMILES Flexibase

39763791

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904407
904382
4814720

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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)	4.19	11.15	-14.4	1	6	0	73	401.561	7	↓ MOL2 SDF SMILES Flexibase

61697971

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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)	1.21	6.03	-46.9	3	3	1	44	327.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	5.69	-5.25	2	3	0	42	326.263	4	↓ MOL2 SDF SMILES Flexibase

61697972

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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)	1.21	6.01	-46.38	3	3	1	44	327.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	5.71	-4.83	2	3	0	42	326.263	4	↓ MOL2 SDF SMILES Flexibase

61697973

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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)	3.46	7.78	-41.41	2	3	1	33	341.298	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.61	-4.4	1	3	0	28	340.29	5	↓ MOL2 SDF SMILES Flexibase

61697974

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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)	3.46	7.78	-41.05	2	3	1	33	341.298	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.61	-5.21	1	3	0	28	340.29	5	↓ MOL2 SDF SMILES Flexibase

61697975

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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)	3.84	8.63	-40.01	2	3	1	33	355.325	6	↓ MOL2 SDF SMILES Flexibase

61697976

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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)	3.84	8.63	-39.61	2	3	1	33	355.325	6	↓ MOL2 SDF SMILES Flexibase

61697977

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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)	4.34	9.4	-40.79	2	3	1	33	369.352	7	↓ MOL2 SDF SMILES Flexibase

61697978

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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)	4.34	9.38	-40.36	2	3	1	33	369.352	7	↓ MOL2 SDF SMILES Flexibase

5561491

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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)	4.51	0.02	-15.48	0	5	0	56	369.833	5	↓ MOL2 SDF SMILES Flexibase

52603049

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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)	2.37	5.23	-38.79	2	3	1	39	243.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.77	-3.28	1	3	0	34	242.388	7	↓ MOL2 SDF SMILES Flexibase

39763817

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9302430
9289738
9302437

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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)	2.74	9.57	-23	2	8	0	102	444.586	8	↓ MOL2 SDF SMILES Flexibase

39763819

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6701922

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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)	0.27	3.09	-20.22	2	7	0	93	313.408	5	↓ MOL2 SDF SMILES Flexibase

61698011

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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)	0.79	6.56	-48.63	3	3	1	44	296.847	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	6.26	-4.46	2	3	0	42	295.839	4	↓ MOL2 SDF SMILES Flexibase

39763820

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6701922

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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)	0.27	3.11	-20.16	2	7	0	93	313.408	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 81
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 = 81 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81&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": "81"        

    });
</script>

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