ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41545540

Analogs

41545543
41545546
41545549

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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)	2.40	4.75	-16.01	4	7	0	111	399.472	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	1.93	-56.6	3	7	-1	117	398.464	3	↓ MOL2 SDF SMILES Flexibase

41545543

Analogs

41545546
41545549
41545540

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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)	2.40	4.75	-16.08	4	7	0	111	399.472	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	1.94	-56.74	3	7	-1	117	398.464	3	↓ MOL2 SDF SMILES Flexibase

41545546

Analogs

41545549
41545540
41545543

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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)	2.40	3.32	-14.8	4	7	0	111	399.472	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	1.94	-48.39	3	7	-1	117	398.464	3	↓ MOL2 SDF SMILES Flexibase

41545549

Analogs

41545540
41545543
41545546

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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)	2.40	3.32	-14.8	4	7	0	111	399.472	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	1.93	-48.52	3	7	-1	117	398.464	3	↓ MOL2 SDF SMILES Flexibase

41545552

Analogs

41545555
41545558
41545561

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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)	3.34	8.47	-10.98	2	6	0	91	381.457	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.65	-49.26	1	6	-1	98	380.449	2	↓ MOL2 SDF SMILES Flexibase

41545555

Analogs

41545558
41545561
41545552

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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)	3.34	8.47	-10.93	2	6	0	91	381.457	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.66	-49.34	1	6	-1	98	380.449	2	↓ MOL2 SDF SMILES Flexibase

41545558

Analogs

41545561
41545552
41545555

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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)	3.34	7.03	-9.94	2	6	0	91	381.457	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.67	-41.36	1	6	-1	98	380.449	2	↓ MOL2 SDF SMILES Flexibase

41545561

Analogs

41545552
41545555
41545558

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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)	3.34	7.04	-9.9	2	6	0	91	381.457	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.66	-41.4	1	6	-1	98	380.449	2	↓ MOL2 SDF SMILES Flexibase

41547172

Analogs

41547175
41547178
41547180

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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	5.43	-14.56	4	7	0	111	413.499	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	2.6	-57.29	3	7	-1	117	412.491	3	↓ MOL2 SDF SMILES Flexibase

41547175

Analogs

41547178
41547180
41547172

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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	3.99	-13.35	4	7	0	111	413.499	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	2.62	-47.6	3	7	-1	117	412.491	3	↓ MOL2 SDF SMILES Flexibase

41547178

Analogs

41547180
41547172
41547175

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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	5.43	-14.53	4	7	0	111	413.499	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	2.6	-57.18	3	7	-1	117	412.491	3	↓ MOL2 SDF SMILES Flexibase

41547180

Analogs

41547172
41547175
41547178

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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	3.99	-13.3	4	7	0	111	413.499	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	2.61	-47.48	3	7	-1	117	412.491	3	↓ MOL2 SDF SMILES Flexibase

41547183

Analogs

41547186
41547189
41547192

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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)	3.77	9.15	-10.58	2	6	0	91	395.484	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.32	-48.68	1	6	-1	98	394.476	2	↓ MOL2 SDF SMILES Flexibase

41547186

Analogs

41547189
41547192
41547183

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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)	3.77	7.7	-9.5	2	6	0	91	395.484	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.34	-41.2	1	6	-1	98	394.476	2	↓ MOL2 SDF SMILES Flexibase

41547189

Analogs

41547192
41547183
41547186

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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)	3.77	9.15	-10.56	2	6	0	91	395.484	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.32	-48.7	1	6	-1	98	394.476	2	↓ MOL2 SDF SMILES Flexibase

41547192

Analogs

41547183
41547186
41547189

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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)	3.77	7.7	-9.51	2	6	0	91	395.484	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.34	-41.24	1	6	-1	98	394.476	2	↓ MOL2 SDF SMILES Flexibase

41548724

Analogs

41548726
41549234
41549236

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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)	3.52	6.94	-9.04	2	6	0	91	401.875	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	5.58	-37.75	1	6	-1	98	400.867	2	↓ MOL2 SDF SMILES Flexibase

41548726

Analogs

41549234
41549236
41548724

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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)	3.52	8.38	-10.36	2	6	0	91	401.875	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	5.58	-45.16	1	6	-1	98	400.867	2	↓ MOL2 SDF SMILES Flexibase

41548740

Analogs

41548742
41548744
41548746

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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)	3.06	5.27	-14.84	4	7	0	111	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	2.46	-51.84	3	7	-1	117	432.909	3	↓ MOL2 SDF SMILES Flexibase

41548742

Analogs

41548744
41548746
41548740

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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)	3.06	5.27	-14.93	4	7	0	111	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	2.46	-51.9	3	7	-1	117	432.909	3	↓ MOL2 SDF SMILES Flexibase

41548744

Analogs

41548746
41548740
41548742

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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)	3.06	3.83	-13.66	4	7	0	111	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	2.46	-44.42	3	7	-1	117	432.909	3	↓ MOL2 SDF SMILES Flexibase

41548746

Analogs

41548740
41548742
41548744

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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)	3.06	3.83	-13.72	4	7	0	111	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	2.46	-44.53	3	7	-1	117	432.909	3	↓ MOL2 SDF SMILES Flexibase

41548748

Analogs

41548750
41548752
41548754

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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)	4.00	8.98	-9.98	2	6	0	91	415.902	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.17	-44.8	1	6	-1	98	414.894	2	↓ MOL2 SDF SMILES Flexibase

41548750

Analogs

41548752
41548754
41548748

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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)	4.00	8.99	-9.99	2	6	0	91	415.902	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.18	-44.81	1	6	-1	98	414.894	2	↓ MOL2 SDF SMILES Flexibase

41548752

Analogs

41548754
41548748
41548750

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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)	4.00	7.55	-8.78	2	6	0	91	415.902	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.19	-37.37	1	6	-1	98	414.894	2	↓ MOL2 SDF SMILES Flexibase

41548754

Analogs

41548748
41548750
41548752

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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)	4.00	7.55	-8.79	2	6	0	91	415.902	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.18	-37.41	1	6	-1	98	414.894	2	↓ MOL2 SDF SMILES Flexibase

41548756

Analogs

41548758

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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)	2.58	3.23	-12.82	4	7	0	111	419.89	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	1.86	-43.77	3	7	-1	117	418.882	3	↓ MOL2 SDF SMILES Flexibase

41548758

Analogs

41548756

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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)	2.58	4.66	-14.36	4	7	0	111	419.89	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	1.86	-53.54	3	7	-1	117	418.882	3	↓ MOL2 SDF SMILES Flexibase

41548888

Analogs

41548890

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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)	3.60	7.29	-11.14	2	7	0	94	434.901	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	5.9	-43.71	1	7	-1	100	433.893	4	↓ MOL2 SDF SMILES Flexibase

41548890

Analogs

41548888

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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)	3.60	8.72	-12.91	2	7	0	94	434.901	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	5.91	-52.75	1	7	-1	100	433.893	4	↓ MOL2 SDF SMILES Flexibase

41549416

Analogs

41549418

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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)	2.96	4.71	-12.81	3	7	0	97	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.34	-44.88	2	7	-1	103	432.909	3	↓ MOL2 SDF SMILES Flexibase

41549418

Analogs

41549416

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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)	2.96	6.14	-14.4	3	7	0	97	433.917	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	3.34	-54.81	2	7	-1	103	432.909	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546879
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 = 546879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546879&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": "546879"        

    });
</script>

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