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ZINC Item

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6729553

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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)	0.20	3.8	-50.79	0	7	-1	98	331.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	1.82	-14.9	1	7	0	95	332.403	5	↓ MOL2 SDF SMILES Flexibase

36096778

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32196708
32210333

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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)	1.69	2.53	-8.41	0	4	0	41	274.411	3	↓ MOL2 SDF SMILES Flexibase

36117291

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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)	0.50	-0.22	-8.94	1	4	0	49	232.33	2	↓ MOL2 SDF SMILES Flexibase

11974568

Analogs

11974583
11974586

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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)	1.51	-5.62	-46.04	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase

11974583

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11974586
11974568

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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)	1.51	2.41	-44.63	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase

11974586

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11974568
11974583

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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)	1.51	-5.71	-46.51	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase

11974591

Analogs

11974605
11974610

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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)	2.31	-6.05	-46.39	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase

11974605

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11974610
11974591

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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)	2.31	3.06	-43.68	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase

11974610

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11974591
11974605

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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)	2.31	-5.96	-46.06	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase

11974671

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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)	2.11	-3.97	-48.13	2	4	1	54	289.446	2	↓ MOL2 SDF SMILES Flexibase

36155687

Analogs

36155694
36155697
20180894
35349126
34802271

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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)	1.69	2.14	-12.82	0	5	0	64	299.421	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	4.22	-49.67	1	5	1	66	300.429	3	↓ MOL2 SDF SMILES Flexibase

36155694

Analogs

36155697
36155687

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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	1.74	-15.49	0	5	0	64	285.394	3	↓ MOL2 SDF SMILES Flexibase

36155697

Analogs

36155687
36155694

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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	1.7	-13.11	0	5	0	64	285.394	3	↓ MOL2 SDF SMILES Flexibase

13012801

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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)	2.69	4.62	-46.95	2	6	1	74	394.97	6	↓ MOL2 SDF SMILES Flexibase

13269326

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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)	1.48	3.39	-52.24	1	8	-1	110	402.518	8	↓ MOL2 SDF SMILES Flexibase

13269327

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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)	1.32	2.41	-52.79	1	8	-1	110	388.491	7	↓ MOL2 SDF SMILES Flexibase

13269516

Analogs

37838433

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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)	1.01	2.44	-52.38	1	8	-1	110	386.475	8	↓ MOL2 SDF SMILES Flexibase

13269517

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37838434

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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)	0.84	1.47	-53.05	1	8	-1	110	372.448	7	↓ MOL2 SDF SMILES Flexibase

24991994

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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)	0.97	4.12	-22.2	0	6	0	88	338.458	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	6.19	-68.66	1	6	1	89	339.466	6	↓ MOL2 SDF SMILES Flexibase

24991997

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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)	0.97	4.18	-21.97	0	6	0	88	338.458	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	6.21	-68.26	1	6	1	89	339.466	6	↓ MOL2 SDF SMILES Flexibase

57931800

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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)	0.82	1.29	-14.81	1	6	0	70	367.443	6	↓ MOL2 SDF SMILES Flexibase

14241155

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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)	0.77	3.1	-14.13	0	5	0	64	299.421	4	↓ MOL2 SDF SMILES Flexibase

14252878

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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	4.69	-44.27	1	4	1	42	275.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	2.46	-8.34	0	4	0	41	274.411	4	↓ MOL2 SDF SMILES Flexibase

14252884

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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)	2.90	3.19	-6.5	0	4	0	41	353.307	4	↓ MOL2 SDF SMILES Flexibase

68913883

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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)	1.16	2.62	-49.6	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	1.28	-7.84	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

68913888

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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)	1.16	2.4	-48.96	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	1.05	-8.76	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

68913895

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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)	1.16	2.35	-48.97	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	1.01	-9.05	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

62621872

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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)	1.18	1.71	-47.42	2	4	1	54	247.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	0.46	-8.81	1	4	0	49	246.357	2	↓ MOL2 SDF SMILES Flexibase

62621874

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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)	1.18	1.76	-46.42	2	4	1	54	247.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	0.49	-9.28	1	4	0	49	246.357	2	↓ MOL2 SDF SMILES Flexibase

62656170

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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)	1.50	2.44	-45.71	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.17	-9.11	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

62656177

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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)	1.50	2.37	-46.67	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.11	-8.71	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

62656178

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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)	1.50	2.33	-46.6	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.08	-8.51	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

62656182

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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)	1.50	2.4	-47.27	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	1.26	-8.75	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

62656191

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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)	1.30	2.33	-48.88	2	4	1	54	261.392	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	0.96	-8.84	1	4	0	49	260.384	2	↓ MOL2 SDF SMILES Flexibase

69133559

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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)	1.38	3.45	-49.77	2	4	1	54	275.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	2.13	-7.96	1	4	0	49	274.411	2	↓ MOL2 SDF SMILES Flexibase

69133560

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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)	1.38	3.23	-48.94	2	4	1	54	275.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	2.03	-8.39	1	4	0	49	274.411	2	↓ MOL2 SDF SMILES Flexibase

69133561

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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)	1.38	3.19	-48.95	2	4	1	54	275.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	1.98	-8.58	1	4	0	49	274.411	2	↓ MOL2 SDF SMILES Flexibase

69133604

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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)	1.89	3.29	-54.62	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	1.98	-9.52	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133605

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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)	1.89	3.05	-53.77	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	1.73	-11.08	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133606

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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)	1.89	3.05	-53.81	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	1.72	-11.11	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133768

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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)	2.09	3.35	-49.6	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	2.01	-5.93	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133769

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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)	2.09	3.13	-48.87	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	1.78	-6.83	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133770

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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)	2.09	3.07	-48.9	2	4	1	54	340.288	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	1.74	-7.02	1	4	0	49	339.28	2	↓ MOL2 SDF SMILES Flexibase

69133819

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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)	1.96	3.25	-49.56	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	1.9	-5.99	1	4	0	49	294.829	2	↓ MOL2 SDF SMILES Flexibase

69133820

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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)	1.96	3.02	-48.84	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	1.68	-6.84	1	4	0	49	294.829	2	↓ MOL2 SDF SMILES Flexibase

69133821

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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)	1.96	2.97	-48.8	2	4	1	54	295.837	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	1.64	-6.99	1	4	0	49	294.829	2	↓ MOL2 SDF SMILES Flexibase

69134124

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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)	1.95	4.24	-49.57	2	4	1	54	289.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.92	-7.58	1	4	0	49	288.438	3	↓ MOL2 SDF SMILES Flexibase

69134125

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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)	1.95	4.02	-48.76	2	4	1	54	289.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.81	-8.01	1	4	0	49	288.438	3	↓ MOL2 SDF SMILES Flexibase

69134126

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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)	1.95	3.98	-48.78	2	4	1	54	289.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.77	-8.24	1	4	0	49	288.438	3	↓ MOL2 SDF SMILES Flexibase

69492555

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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)	0.96	2.36	-15.89	0	8	0	110	316.364	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4253
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 = 4253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4253&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": "4253"        

    });
</script>

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