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)	5.59	10.88	-7.48	1	3	0	33	375.493	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	11.19	-34.68	2	3	1	34	376.501	4	↓ MOL2 SDF SMILES Flexibase

39499151

Analogs

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Popular Name: 2-[(1Z)-1-benzylidene-2,6-bis(methylsulfanyl)isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2,6-bis(me…

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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)	5.97	12.43	-6.79	1	2	0	23	391.561	4	↓ MOL2 SDF SMILES Flexibase

39499152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-6-isopropylsulfonyl-2-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-6-isopropy…

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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)	5.58	11.38	-14.17	1	4	0	58	451.613	5	↓ MOL2 SDF SMILES Flexibase

39499153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-(2-hydroxyphenyl)-2-methylsulfanyl-isoindolin-5-ol (3E)-3-benzylidene-6-(2-hydroxyp…

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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)	5.32	8.64	-8.25	2	3	0	44	361.466	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.32	8.45	-38	3	3	1	45	362.474	3	↓ MOL2 SDF SMILES Flexibase

39499232

Analogs

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Popular Name: 2-[(1Z)-1-benzylidene-2-hydroxy-6-methoxy-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-hydroxy-…

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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)	4.78	7.65	-10.5	2	4	0	53	345.398	3	↓ MOL2 SDF SMILES Flexibase

39499233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-hydroxy-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-hydroxy-…

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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)	5.15	9.2	-9.9	2	3	0	44	361.466	3	↓ MOL2 SDF SMILES Flexibase

39499237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-2-hydroxy-6-(2-hydroxyphenyl)isoindolin-5-ol (3Z)-3-benzylidene-2-hydroxy-6-(…

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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)	4.50	5.68	-10.03	3	4	0	64	331.371	2	↓ MOL2 SDF SMILES Flexibase

39499238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-hydroxy-6-isopropylsulfonyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-hydroxy-…

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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)	4.77	7.18	-15.34	2	5	0	78	421.518	4	↓ MOL2 SDF SMILES Flexibase

39499317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-fluoro-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-fluoro-6…

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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)	5.54	11.28	-8.42	1	2	0	23	363.457	3	↓ MOL2 SDF SMILES Flexibase

39499320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-2-fluoro-6-(2-hydroxyphenyl)isoindolin-5-ol (3Z)-3-benzylidene-2-fluoro-6-(2…

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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)	4.88	7.75	-8.4	2	3	0	44	333.362	2	↓ MOL2 SDF SMILES Flexibase

39499322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-fluoro-6-methoxy-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-fluoro-6…

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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)	5.16	9.73	-9.09	1	3	0	33	347.389	3	↓ MOL2 SDF SMILES Flexibase

39499329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-fluoro-6-isopropylsulfonyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-fluoro-6…

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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)	5.15	9.29	-13.14	1	4	0	58	423.509	4	↓ MOL2 SDF SMILES Flexibase

39499401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-chloro-6-methoxy-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-chloro-6…

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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)	5.67	10.16	-7.72	1	3	0	33	363.844	3	↓ MOL2 SDF SMILES Flexibase

39499402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-chloro-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-chloro-6…

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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)	6.05	11.71	-7.08	1	2	0	23	379.912	3	↓ MOL2 SDF SMILES Flexibase

39499403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-2-chloro-6-(2-hydroxyphenyl)isoindolin-5-ol (3Z)-3-benzylidene-2-chloro-6-(2…

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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)	5.40	8.18	-7.08	2	3	0	44	349.817	2	↓ MOL2 SDF SMILES Flexibase

39499405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-chloro-6-isopropylsulfonyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-chloro-6…

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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)	5.66	10.7	-14.68	1	4	0	58	439.964	4	↓ MOL2 SDF SMILES Flexibase

39499482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-bromo-6-methoxy-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-bromo-6-…

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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)	5.80	10.24	-7.45	1	3	0	33	408.295	3	↓ MOL2 SDF SMILES Flexibase

39499483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-2-bromo-6-(2-hydroxyphenyl)isoindolin-5-ol (3Z)-3-benzylidene-2-bromo-6-(2-…

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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)	5.53	8.26	-6.76	2	3	0	44	394.268	2	↓ MOL2 SDF SMILES Flexibase

39499484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-bromo-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-bromo-6-…

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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)	6.18	11.79	-6.72	1	2	0	23	424.363	3	↓ MOL2 SDF SMILES Flexibase

39499485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-bromo-6-isopropylsulfonyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-bromo-6-…

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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)	5.80	10.83	-14.24	1	4	0	58	484.415	4	↓ MOL2 SDF SMILES Flexibase

39499554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-iodo-6-methoxy-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-iodo-6-m…

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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)	6.08	10.63	-7.47	1	3	0	33	455.295	3	↓ MOL2 SDF SMILES Flexibase

39499556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z)-1-benzylidene-2-iodo-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1Z)-1-benzylidene-2-iodo-6-m…

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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)	6.46	12.18	-6.81	1	2	0	23	471.363	3	↓ MOL2 SDF SMILES Flexibase

39499557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-benzylidene-6-(2-hydroxyphenyl)-2-iodo-isoindolin-5-ol (3Z)-3-benzylidene-6-(2-hydroxyp…

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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)	5.80	8.61	-6.81	2	3	0	44	441.268	2	↓ MOL2 SDF SMILES Flexibase

39499615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-2-ethoxy-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1E)-1-benzylidene-2-ethoxy-6…

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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)	5.81	11.74	-8.07	1	3	0	33	389.52	5	↓ MOL2 SDF SMILES Flexibase

39499618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-2-ethoxy-6-isopropylsulfonyl-isoindolin-5-yl]phenol 2-[(1E)-1-benzylidene-2-ethoxy-6…

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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)	5.42	10.27	-12.72	1	5	0	67	449.572	6	↓ MOL2 SDF SMILES Flexibase

39499619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-2-ethoxy-6-(2-hydroxyphenyl)isoindolin-5-ol (3E)-3-benzylidene-2-ethoxy-6-(2…

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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)	5.15	8.26	-9.36	2	4	0	53	359.425	4	↓ MOL2 SDF SMILES Flexibase

39499620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-2-ethoxy-6-methoxy-isoindolin-5-yl]phenol 2-[(1E)-1-benzylidene-2-ethoxy-6…

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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)	5.43	10.29	-8.81	1	4	0	42	373.452	5	↓ MOL2 SDF SMILES Flexibase

39499777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-benzylidene-6-(2-hydroxyphenyl)-2-isopropylsulfonyl-isoindolin-5-ol (3E)-3-benzylidene-6-(2-hydroxyp…

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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)	4.93	6.68	-14.37	2	5	0	78	421.518	4	↓ MOL2 SDF SMILES Flexibase

39499780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-2-isopropylsulfonyl-6-methoxy-isoindolin-5-yl]phenol 2-[(1E)-1-benzylidene-2-isopropy…

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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)	5.21	8.71	-13.58	1	5	0	67	435.545	5	↓ MOL2 SDF SMILES Flexibase

39499782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E)-1-benzylidene-2-isopropylsulfonyl-6-methylsulfanyl-isoindolin-5-yl]phenol 2-[(1E)-1-benzylidene-2-isopropy…

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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)	5.58	10.19	-12.96	1	4	0	58	451.613	5	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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