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ZINC Item

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37092521

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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	10.15	-44.26	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase

37092522

Analogs

12624434
12624437
20523034
20523036

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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	9.3	-49.8	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase

37099696

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12624434
12624437

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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)	3.99	10.33	-37.38	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.78	-3.57	1	1	0	12	315.404	3	↓ MOL2 SDF SMILES Flexibase

37099697

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12624434
12624437

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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)	3.99	9.66	-33.78	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.26	-3.67	1	1	0	12	315.404	3	↓ MOL2 SDF SMILES Flexibase

37099698

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12624434
12624437

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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)	3.99	9.45	-37.46	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.58	-4.94	1	1	0	12	315.404	3	↓ MOL2 SDF SMILES Flexibase

37099699

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12624434
12624437

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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)	3.99	10.11	-39.74	2	1	1	17	316.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	9.54	-4.96	1	1	0	12	315.404	3	↓ MOL2 SDF SMILES Flexibase

70112571

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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)	3.56	9.91	-42.9	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.61	-4.01	1	1	0	12	293.451	2	↓ MOL2 SDF SMILES Flexibase

70112572

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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)	3.56	9.52	-48.1	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.09	-4.03	1	1	0	12	293.451	2	↓ MOL2 SDF SMILES Flexibase

70112573

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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)	3.56	10.34	-45.33	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.45	-4.61	1	1	0	12	293.451	2	↓ MOL2 SDF SMILES Flexibase

70112574

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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)	3.56	10.11	-45.36	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.22	-4.61	1	1	0	12	293.451	2	↓ MOL2 SDF SMILES Flexibase

37201901

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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)	1.70	5.09	-53.78	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

37201902

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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)	1.70	5.08	-53.83	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

37201905

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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)	2.24	6.35	-40.48	3	2	1	37	298.859	2	↓ MOL2 SDF SMILES Flexibase

37201906

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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)	2.24	5.55	-46.86	3	2	1	37	298.859	2	↓ MOL2 SDF SMILES Flexibase

37214961

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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)	3.80	9.39	-47.93	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase

37214962

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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)	3.80	9.79	-43.01	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase

37214963

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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)	3.80	9.97	-44.91	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase

37214964

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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)	3.80	10.2	-45.15	2	1	1	17	294.459	2	↓ MOL2 SDF SMILES Flexibase

37214973

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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	9.87	-41.77	2	1	1	17	310.914	2	↓ MOL2 SDF SMILES Flexibase

37214974

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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	10.24	-37.59	2	1	1	17	310.914	2	↓ MOL2 SDF SMILES Flexibase

37214975

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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	10.44	-38.79	2	1	1	17	310.914	2	↓ MOL2 SDF SMILES Flexibase

37214976

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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	10.68	-39.14	2	1	1	17	310.914	2	↓ MOL2 SDF SMILES Flexibase

37281341

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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)	2.81	7.68	-42.32	2	2	1	26	296.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.11	-2.99	1	2	0	21	295.423	3	↓ MOL2 SDF SMILES Flexibase

37281343

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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)	2.81	7.58	-38.17	2	2	1	26	296.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.2	-3.31	1	2	0	21	295.423	3	↓ MOL2 SDF SMILES Flexibase

37281344

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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)	2.81	8.21	-38.37	2	2	1	26	296.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.06	-3.58	1	2	0	21	295.423	3	↓ MOL2 SDF SMILES Flexibase

37281346

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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)	2.81	8.34	-39.72	2	2	1	26	296.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	7.21	-3.64	1	2	0	21	295.423	3	↓ MOL2 SDF SMILES Flexibase

37294690

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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)	4.06	9.93	-43.44	2	1	1	17	294.459	3	↓ MOL2 SDF SMILES Flexibase

37294691

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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)	4.06	9.73	-47.57	2	1	1	17	294.459	3	↓ MOL2 SDF SMILES Flexibase

37294692

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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)	4.06	10.35	-45.36	2	1	1	17	294.459	3	↓ MOL2 SDF SMILES Flexibase

37294693

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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)	4.06	10.58	-42.91	2	1	1	17	294.459	3	↓ MOL2 SDF SMILES Flexibase

37294702

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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)	4.60	10.38	-37.98	2	1	1	17	310.914	3	↓ MOL2 SDF SMILES Flexibase

37294703

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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)	4.60	10.2	-41.19	2	1	1	17	310.914	3	↓ MOL2 SDF SMILES Flexibase

37294704

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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)	4.60	10.83	-39.37	2	1	1	17	310.914	3	↓ MOL2 SDF SMILES Flexibase

37294705

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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)	4.60	11.05	-37.56	2	1	1	17	310.914	3	↓ MOL2 SDF SMILES Flexibase

37302917

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42816738
42816743
42816748
42816752

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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)	3.32	8.13	-41.37	2	2	1	26	312.886	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.56	-2.55	1	2	0	21	311.878	3	↓ MOL2 SDF SMILES Flexibase

37302920

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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)	3.32	8.03	-37.38	2	2	1	26	312.886	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.65	-2.63	1	2	0	21	311.878	3	↓ MOL2 SDF SMILES Flexibase

37302922

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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)	3.32	8.66	-37.54	2	2	1	26	312.886	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.51	-3.15	1	2	0	21	311.878	3	↓ MOL2 SDF SMILES Flexibase

37302924

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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)	3.32	8.79	-38.95	2	2	1	26	312.886	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.65	-3.09	1	2	0	21	311.878	3	↓ MOL2 SDF SMILES Flexibase

37316079

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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	7.61	-40.42	2	2	1	26	278.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.04	-3.47	1	2	0	21	277.433	3	↓ MOL2 SDF SMILES Flexibase

37316080

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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)	2.67	7.51	-37.76	2	2	1	26	278.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.13	-2.93	1	2	0	21	277.433	3	↓ MOL2 SDF SMILES Flexibase

37316081

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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)	2.67	8.14	-37.79	2	2	1	26	278.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.99	-4.16	1	2	0	21	277.433	3	↓ MOL2 SDF SMILES Flexibase

37316083

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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)	2.67	8.27	-38.41	2	2	1	26	278.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.13	-3.57	1	2	0	21	277.433	3	↓ MOL2 SDF SMILES Flexibase

37319438

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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)	1.44	5.1	-62.67	4	3	1	60	309.43	3	↓ MOL2 SDF SMILES Flexibase

37319439

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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)	1.44	5.74	-57.48	4	3	1	60	309.43	3	↓ MOL2 SDF SMILES Flexibase

37319443

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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	6.22	-50.61	4	3	1	60	325.885	3	↓ MOL2 SDF SMILES Flexibase

37319444

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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	5.56	-54.68	4	3	1	60	325.885	3	↓ MOL2 SDF SMILES Flexibase

37321284

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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)	1.93	5.08	-49.48	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

37321285

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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)	1.93	5.72	-48.29	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

37321286

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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)	1.93	5.86	-45.11	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

37321287

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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)	1.93	5.23	-48.16	3	2	1	37	282.404	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 144534
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 = 144534 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144534&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": "144534"        

    });
</script>

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