ZINC 12

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)	8.15	14.94	-7.45	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.15	14.97	-7.19	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.15	15.11	-35.88	2	4	1	56	507.783	3	↓ MOL2 SDF SMILES Flexibase

96875465

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W&J PharmaChem
- 202148

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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)	8.15	15.15	-6.32	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.15	15.11	-6.96	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.15	15.24	-39.28	2	4	1	56	507.783	3	↓ MOL2 SDF SMILES Flexibase

96875464

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W&J PharmaChem
- 202148

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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)	8.15	14.93	-7.59	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.15	14.95	-8.07	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.15	15.11	-34.3	2	4	1	56	507.783	3	↓ MOL2 SDF SMILES Flexibase

96875463

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W&J PharmaChem
- 202148

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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)	8.15	14.98	-8.06	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.15	14.99	-8.01	1	4	0	55	506.775	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.15	15.13	-32.33	2	4	1	56	507.783	3	↓ MOL2 SDF SMILES Flexibase

96875462

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W&J PharmaChem
- 202139

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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)	8.24	15.89	-8.35	0	4	0	52	507.759	3	↓ MOL2 SDF SMILES Flexibase

96875461

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W&J PharmaChem
- 202139

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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)	8.24	16.01	-7.39	0	4	0	52	507.759	3	↓ MOL2 SDF SMILES Flexibase

96875460

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W&J PharmaChem
- 202139

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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)	8.24	15.94	-8.95	0	4	0	52	507.759	3	↓ MOL2 SDF SMILES Flexibase

96875459

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W&J PharmaChem
- 202139

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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)	8.24	15.97	-8.68	0	4	0	52	507.759	3	↓ MOL2 SDF SMILES Flexibase

96875458

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W&J PharmaChem
- 202124

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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)	6.75	15.97	-55.79	0	4	-1	66	509.751	3	↓ MOL2 SDF SMILES Flexibase

96875457

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W&J PharmaChem
- 202124

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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)	6.75	16.1	-55.45	0	4	-1	66	509.751	3	↓ MOL2 SDF SMILES Flexibase

96875456

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W&J PharmaChem
- 202124

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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)	6.75	15.93	-52.14	0	4	-1	66	509.751	3	↓ MOL2 SDF SMILES Flexibase

96875455

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W&J PharmaChem
- 202124

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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)	6.75	16.04	-57.71	0	4	-1	66	509.751	3	↓ MOL2 SDF SMILES Flexibase

96482527

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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

96068391

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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

45237006

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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)	1.83	2.02	-9.06	1	3	0	42	181.216	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	0.05	-45.81	0	3	-1	45	180.208	1	↓ MOL2 SDF SMILES Flexibase

56811

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33852837
36722588
36722594
37037672

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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	-0.26	-35.89	2	1	-1	26	192.185	1	↓ MOL2 SDF SMILES Flexibase

4999818

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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)	0.87	0.61	-7.44	3	3	0	59	166.205	0	↓ MOL2 SDF SMILES Flexibase

22049360

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22049365
8586013
8586014
8586015
8586016

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W&J PharmaChem
- 201183

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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)	0.52	-5.11	-18.77	5	12	0	189	308.258	3	↓ MOL2 SDF SMILES Flexibase

22049365

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22049360
8586013
8586014
8586015
8586016

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W&J PharmaChem
- 201183

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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)	0.52	-6.24	-19.45	5	12	0	189	308.258	3	↓ MOL2 SDF SMILES Flexibase

3918159

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4175434
4175436
4175439
4175440
4529135

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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)	4.25	6.13	-50.27	2	4	-1	80	391.572	4	↓ MOL2 SDF SMILES Flexibase

4566580

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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)	-0.06	-1.88	-5.4	1	3	0	46	96.089	0	↓ MOL2 SDF SMILES Flexibase

16697557

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34541298
38219569

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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	3.39	-8.03	3	4	0	68	168.587	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.87	3.15	-12.3	2	4	0	64	168.587	0	↓ MOL2 SDF SMILES Flexibase

45236908

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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)	2.91	5.39	-10.01	0	1	0	13	219.643	1	↓ MOL2 SDF SMILES Flexibase

45238184

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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)	2.38	3.24	-8.1	0	2	0	22	165.217	1	↓ MOL2 SDF SMILES Flexibase

95935123

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W&J PharmaChem
- 203753
Chembo Pharma
- KB-229145

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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)	3.31	3.82	-7.03	0	2	0	22	244.113	1	↓ MOL2 SDF SMILES Flexibase

95093344

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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)	1.99	2.48	-9.28	2	3	0	48	180.232	1	↓ MOL2 SDF SMILES Flexibase

59506345

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W&J PharmaChem
- 203710

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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)	3.63	4.91	-5.19	0	1	0	13	204.081	0	↓ MOL2 SDF SMILES Flexibase

45236851

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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)	3.63	4.9	-4.81	0	1	0	13	204.081	0	↓ MOL2 SDF SMILES Flexibase

60302712

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W&J PharmaChem
- 203705
- 203508

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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)	3.63	4.91	-7.41	0	1	0	13	204.081	0	↓ MOL2 SDF SMILES Flexibase

44712734

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45236321
45238198

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W&J PharmaChem
- 203703
- 203389

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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)	2.60	4.08	-4.88	0	1	0	13	171.171	0	↓ MOL2 SDF SMILES Flexibase

95755885

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W&J PharmaChem
- 203677
- 203676
- 201347
Synblock
- AB51274

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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)	3.93	5.06	-4.99	0	1	0	13	248.532	0	↓ MOL2 SDF SMILES Flexibase

407335

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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)	2.78	4.41	-7.54	2	2	0	39	178.26	0	↓ MOL2 SDF SMILES Flexibase

11920205

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44712728

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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)	4.09	5.13	-4.52	0	1	0	13	292.983	0	↓ MOL2 SDF SMILES Flexibase

95949916

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W&J PharmaChem
- 202301
- 202302

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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)	3.76	9.07	-6.86	0	3	0	39	255.317	5	↓ MOL2 SDF SMILES Flexibase

11920212

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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)	4.09	-2.31	-3.19	0	1	0	13	292.983	0	↓ MOL2 SDF SMILES Flexibase

95949843

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W&J PharmaChem
- 201023

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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)	3.66	7.73	-7.83	0	4	0	52	285.221	5	↓ MOL2 SDF SMILES Flexibase

3945984

Analogs

4213110
5459678
5459680
5459684
5459685

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Popular Name: rimexolone rimexolone

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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)	4.09	9.79	-14.35	1	3	0	54	370.533	2	↓ MOL2 SDF SMILES Flexibase

95950119

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W&J PharmaChem
- 204440
Ark Pharm Building Blocks
- AK162454

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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)	3.29	7.83	-8.9	0	3	0	39	294.148	4	↓ MOL2 SDF SMILES Flexibase

95950118

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W&J PharmaChem
- 204435
Synchem UG and Co KG
- cdp104fp42

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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	2.5	-5	2	2	0	39	140.211	1	↓ MOL2 SDF SMILES Flexibase

95950117

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W&J PharmaChem
- 204431

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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	2.92	-8.6	4	4	0	66	170.603	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	3.41	-31.2	5	4	1	68	171.611	0	↓ MOL2 SDF SMILES Flexibase

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page.num = 1
catalog.name = wandj
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

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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  WHERE c.free = 1 AND c.short_name LIKE 'wandj' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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