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ZINC Item

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44824570

Analogs

34428949
34428948

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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)	3.30	10.19	-9.98	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44824571

Analogs

34428949
34428948

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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)	3.30	10.02	-8.19	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44824705

Analogs

34428948
34428949

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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)	3.54	10.13	-8.6	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44824706

Analogs

34428948
34428949

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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)	3.54	10.19	-10	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44824707

Analogs

34428948
34428949

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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)	3.54	10.19	-9.87	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44824708

Analogs

34428948
34428949

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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)	3.54	10.13	-8.9	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44825038

Analogs

5747514
5747468
5748494

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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)	4.03	9.77	-7.56	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44825039

Analogs

5747514
5747468
5748494

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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)	4.03	9.41	-8	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44825040

Analogs

5747514
5747468
5748494

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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)	4.03	9.41	-7.96	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44825041

Analogs

5747514
5747468
5748494

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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)	4.03	9.77	-7.74	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44825064

Analogs

34428948
34428949
41318333

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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)	3.74	9.15	-8.28	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44825065

Analogs

34428948
34428949
41318333

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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)	3.74	9.16	-8.12	1	3	0	53	284.403	5	↓ MOL2 SDF SMILES Flexibase

44826833

Analogs

34428949
34428948

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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	10.01	-8.14	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44826835

Analogs

34428949
34428948

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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	10.56	-8.41	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44826837

Analogs

34428949
34428948

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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	10.63	-10.4	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44826839

Analogs

34428949
34428948

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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	10.01	-8.08	0	3	0	44	284.403	4	↓ MOL2 SDF SMILES Flexibase

44828444

Analogs

44832537
44832539

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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)	2.41	6.71	-7.13	3	3	0	55	290.432	5	↓ MOL2 SDF SMILES Flexibase

44828445

Analogs

44832537
44832539

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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)	2.41	6.71	-7.22	3	3	0	55	290.432	5	↓ MOL2 SDF SMILES Flexibase

44829020

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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)	0.80	3.37	-9.45	4	4	0	75	306.431	5	↓ MOL2 SDF SMILES Flexibase

44829022

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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)	0.80	3.37	-9.54	4	4	0	75	306.431	5	↓ MOL2 SDF SMILES Flexibase

52945777

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)	1.98	6.12	-52.54	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52945784

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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)	2.89	7.39	-43.86	3	3	1	46	275.416	5	↓ MOL2 SDF SMILES Flexibase

52945785

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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)	3.27	8.67	-46.02	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

52945860

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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)	3.72	9.51	-11.53	1	3	0	53	284.403	4	↓ MOL2 SDF SMILES Flexibase

52945885

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)	3.08	7.7	-14.38	3	3	0	55	304.459	5	↓ MOL2 SDF SMILES Flexibase

52946108

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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)	2.45	6.42	-50.01	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52946109

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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)	2.45	6	-50.49	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52946110

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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)	2.45	6	-50.49	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

52946111

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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)	2.45	6.42	-50.01	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase

19434346

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)	2.47	6.16	-44.25	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.83	-9.37	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase

19434348

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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)	2.47	6.38	-44.33	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.05	-9.49	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase

19434350

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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)	2.47	6.01	-44.06	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.68	-9.23	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase

19434352

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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)	2.47	6.82	-44.46	4	3	1	57	275.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.49	-8.56	3	3	0	55	274.408	4	↓ MOL2 SDF SMILES Flexibase

19436873

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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	1.82	-45.85	5	4	1	77	263.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	1.52	-10.41	4	4	0	75	262.353	4	↓ MOL2 SDF SMILES Flexibase

19436875

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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	1.82	-45.79	5	4	1	77	263.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.91	1.49	-12.04	4	4	0	75	262.353	4	↓ MOL2 SDF SMILES Flexibase

19439800

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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)	2.23	6.34	-44.21	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.01	-8.87	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

19439802

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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)	2.23	5.91	-44.31	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	5.58	-9.67	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

19439804

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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)	2.23	5.91	-44.22	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	5.58	-9.64	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

19439806

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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)	2.23	6.34	-44.22	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.01	-8.9	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

19440698

Analogs

53127834
53127837
53127840
53127842

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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)	0.48	5.81	-41.73	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	5.51	-6.51	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

19440700

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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)	0.48	6.24	-41.69	4	3	1	57	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	5.87	-8.66	3	3	0	55	260.381	4	↓ MOL2 SDF SMILES Flexibase

11990537

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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	-0.67	-7.11	1	2	0	29	265.784	4	↓ MOL2 SDF SMILES Flexibase

20892835

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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	7.5	-13.76	1	5	0	66	366.527	8	↓ MOL2 SDF SMILES Flexibase

36535187

Analogs

36535188
36535189
36535190
36573624
36589172

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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)	4.94	11.38	-8.42	1	4	0	49	356.51	6	↓ MOL2 SDF SMILES Flexibase

36535188

Analogs

36535189
36535190
36573624
36589172
36589173

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Activity (Go SEA)

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)	4.94	11.51	-8.82	1	4	0	49	356.51	6	↓ MOL2 SDF SMILES Flexibase

36535189

Analogs

36535190
36573624
36589172
36589173
36589174

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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)	4.94	11.45	-9.33	1	4	0	49	356.51	6	↓ MOL2 SDF SMILES Flexibase

36535190

Analogs

36573624
36573625
36573626
36573627
36589172

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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)	4.94	11.07	-8.44	1	4	0	49	356.51	6	↓ MOL2 SDF SMILES Flexibase

36535497

Analogs

36572456
36493158
36493159
36493160
36493161

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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	10.5	-14.42	1	4	0	49	344.499	7	↓ MOL2 SDF SMILES Flexibase

36535498

Analogs

36572456
36493158
36493159
36493160
36493161

Draw Identity 99% 90% 80% 70%

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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	10.05	-12.53	1	4	0	49	344.499	7	↓ MOL2 SDF SMILES Flexibase

36535499

Analogs

36572456
36493158
36493159
36493160
36493161

Draw Identity 99% 90% 80% 70%

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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	9.88	-12.76	1	4	0	49	344.499	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9140
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 = 9140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9140&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": "9140"        

    });
</script>

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