ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36753756

Analogs

30954412

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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)	0.89	2.21	-51.59	3	5	1	68	276.426	3	↓ MOL2 SDF SMILES Flexibase

36880755

Analogs

46813111
46813113
46813115
46813117
32755010

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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)	0.42	1.3	-50.85	4	5	1	77	276.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	1.21	-56.72	3	5	0	79	275.418	3	↓ MOL2 SDF SMILES Flexibase

36880760

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	0.42	1.2	-54.01	4	5	1	77	276.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.91	-63.52	3	5	0	79	275.418	3	↓ MOL2 SDF SMILES Flexibase

36880761

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	0.42	1.07	-53.28	4	5	1	77	276.426	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.93	-64.12	3	5	0	79	275.418	3	↓ MOL2 SDF SMILES Flexibase

36880762

Analogs

45797057
27932255
27932248
4416929

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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	1.38	-53.37	4	5	1	77	276.426	3	↓ MOL2 SDF SMILES Flexibase

36880763

Analogs

45797057
27932255
27932248
4416929

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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	1.6	-53.47	4	5	1	77	276.426	3	↓ MOL2 SDF SMILES Flexibase

36880767

Analogs

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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)	0.18	0.55	-53.96	4	5	1	77	262.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.18	0.34	-63.97	3	5	0	79	261.391	3	↓ MOL2 SDF SMILES Flexibase

36880799

Analogs

46813111
46813113
46813115
46813117
26874586

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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)	1.33	2.83	-49.12	3	5	1	66	290.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.61	-58.14	2	5	0	68	289.445	4	↓ MOL2 SDF SMILES Flexibase

36880804

Analogs

44265998
44266001
44266004
28082837
28082829

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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)	1.33	3.1	-48.82	3	5	1	66	290.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.88	-51.1	2	5	0	68	289.445	4	↓ MOL2 SDF SMILES Flexibase

36880805

Analogs

44265998
44266001
44266004
28082837
28082829

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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)	1.33	3.06	-48.85	3	5	1	66	290.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.91	-51.61	2	5	0	68	289.445	4	↓ MOL2 SDF SMILES Flexibase

36880806

Analogs

27932248
27932255
4416929

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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)	1.42	2.86	-48.74	3	5	1	66	290.453	4	↓ MOL2 SDF SMILES Flexibase

36880807

Analogs

27932248
27932255
4416929

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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)	1.42	3.29	-48.48	3	5	1	66	290.453	4	↓ MOL2 SDF SMILES Flexibase

36880811

Analogs

40487974
1592025
22409906

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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)	1.09	2.36	-45.57	3	5	1	66	276.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	2.31	-51.18	2	5	0	68	275.418	4	↓ MOL2 SDF SMILES Flexibase

36880841

Analogs

45797056
45797057
46813111
26874605
26874598

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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)	1.71	3.86	-44.94	3	5	1	66	304.48	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.78	-49.38	2	5	0	68	303.472	5	↓ MOL2 SDF SMILES Flexibase

36880846

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	1.71	3.75	-44.55	3	5	1	66	304.48	5	↓ MOL2 SDF SMILES Flexibase

36880847

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	1.71	3.92	-47.94	3	5	1	66	304.48	5	↓ MOL2 SDF SMILES Flexibase

36880848

Analogs

27932248
27932255
4416929

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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	4.14	-47.65	3	5	1	66	304.48	5	↓ MOL2 SDF SMILES Flexibase

36880849

Analogs

27932248
27932255
4416929

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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	3.71	-47.81	3	5	1	66	304.48	5	↓ MOL2 SDF SMILES Flexibase

36880853

Analogs

27932248
27932255
4416929

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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)	1.46	2.97	-46.81	3	5	1	66	290.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.86	-55.53	2	5	0	68	289.445	5	↓ MOL2 SDF SMILES Flexibase

36880876

Analogs

45797056
45797057
46813117
26874586
26874605

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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)	2.21	4.46	-49.3	3	5	1	66	318.507	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.25	-56.14	2	5	0	68	317.499	6	↓ MOL2 SDF SMILES Flexibase

36880881

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	2.21	4.54	-45.57	3	5	1	66	318.507	6	↓ MOL2 SDF SMILES Flexibase

36880882

Analogs

44265998
44266001
44266004
28082829
28082837

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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)	2.21	4.68	-48.94	3	5	1	66	318.507	6	↓ MOL2 SDF SMILES Flexibase

36880883

Analogs

22409906
27932248
27932255
450195

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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)	2.30	5.13	-49.22	3	5	1	66	318.507	6	↓ MOL2 SDF SMILES Flexibase

36880884

Analogs

22409906
27932248
27932255
450195

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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)	2.30	4.46	-48.84	3	5	1	66	318.507	6	↓ MOL2 SDF SMILES Flexibase

36880888

Analogs

22409906
27932248
27932255
450195

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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)	1.97	3.96	-45.5	3	5	1	66	304.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.91	-49.25	2	5	0	68	303.472	6	↓ MOL2 SDF SMILES Flexibase

57927538

Analogs

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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)	1.88	3.79	-14.65	1	6	0	70	331.482	5	↓ MOL2 SDF SMILES Flexibase

57927543

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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)	1.88	3.93	-11.82	1	6	0	70	331.482	5	↓ MOL2 SDF SMILES Flexibase

62843149

Analogs

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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)	1.89	5.62	-46.18	0	6	-1	81	317.431	4	↓ MOL2 SDF SMILES Flexibase

62873181

Analogs

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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)	1.89	6.06	-48.42	0	6	-1	81	317.431	4	↓ MOL2 SDF SMILES Flexibase

62873182

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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)	1.89	5.75	-48.54	0	6	-1	81	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112795

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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)	1.65	4.87	-48.3	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112796

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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)	1.65	4.69	-47.53	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112797

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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)	1.65	4.71	-49.35	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112798

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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)	1.65	4.49	-49.09	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112799

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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)	0.31	6.14	-52.34	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112800

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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)	0.31	5.6	-51.16	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112801

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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)	0.31	6.01	-51.15	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70112802

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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)	0.31	5.78	-51.33	1	6	-1	90	317.431	4	↓ MOL2 SDF SMILES Flexibase

70188068

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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	3.59	-51.2	3	5	1	68	304.48	5	↓ MOL2 SDF SMILES Flexibase

70189580

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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)	2.64	5.29	-50.15	2	5	1	57	318.507	6	↓ MOL2 SDF SMILES Flexibase

70192613

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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	5.16	-47.8	2	5	1	57	318.507	6	↓ MOL2 SDF SMILES Flexibase

70192615

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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	5.17	-47.83	2	5	1	57	318.507	6	↓ MOL2 SDF SMILES Flexibase

41626743

Analogs

42666053
42666054
42666055
42666056

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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)	4.04	5.61	-6.94	1	4	0	49	302.484	4	↓ MOL2 SDF SMILES Flexibase

41626746

Analogs

42666053
42666054
42666055
42666056

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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)	4.04	5.9	-6.54	1	4	0	49	302.484	4	↓ MOL2 SDF SMILES Flexibase

41626748

Analogs

42666053
42666054
42666055
42666056

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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)	4.04	5.52	-6.77	1	4	0	49	302.484	4	↓ MOL2 SDF SMILES Flexibase

41626751

Analogs

42666053
42666054
42666055
42666056

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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)	4.04	5.15	-6.89	1	4	0	49	302.484	4	↓ MOL2 SDF SMILES Flexibase

37299397

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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)	1.94	4.37	-48.9	3	5	1	68	318.507	6	↓ MOL2 SDF SMILES Flexibase

37299399

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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)	1.94	4.21	-49.03	3	5	1	68	318.507	6	↓ MOL2 SDF SMILES Flexibase

37299401

Analogs

43416983
43416985

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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)	1.85	4.23	-48.98	3	5	1	68	318.507	6	↓ MOL2 SDF SMILES Flexibase

37299403

Analogs

43416983
43416985

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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)	1.85	4.37	-49.22	3	5	1	68	318.507	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 109947
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 = 109947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=109947&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": "109947"        

    });
</script>

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