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)	6.03	14.48	-6.02	0	2	0	12	373.521	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.03	14.81	-32.05	1	2	1	14	374.529	5	↓ MOL2 SDF SMILES Flexibase

39499145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2,6-bis(methylsulfanyl)isoindoline (1Z)-5-benzyl-1-benzylidene-2,6-…

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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)	6.40	15.74	-5.57	0	1	0	3	389.589	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.40	15.9	-32.31	1	1	1	4	390.597	5	↓ MOL2 SDF SMILES Flexibase

39499148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-6-benzyl-3-benzylidene-2-methylsulfanyl-isoindolin-5-ol (3E)-6-benzyl-3-benzylidene-2-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)	5.96	12.39	-6.38	1	2	0	23	359.494	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.96	12.2	-34.62	2	2	1	25	360.502	4	↓ MOL2 SDF SMILES Flexibase

39499150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-6-isopropylsulfonyl-2-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-6-is…

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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)	6.02	13.85	-11.17	0	3	0	37	449.641	6	↓ MOL2 SDF SMILES Flexibase

39499222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-hydroxy-6-methoxy-isoindoline (1Z)-5-benzyl-1-benzylidene-2-hy…

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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	11.25	-9.12	1	3	0	33	343.426	4	↓ MOL2 SDF SMILES Flexibase

39499225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-hydroxy-6-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-hy…

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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)	5.59	12.51	-8.81	1	2	0	23	359.494	4	↓ MOL2 SDF SMILES Flexibase

39499230

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.14	9.24	-9.24	2	3	0	44	329.399	3	↓ MOL2 SDF SMILES Flexibase

39499231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-hydroxy-6-isopropylsulfonyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-hy…

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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)	5.20	10.61	-14.58	1	4	0	58	419.546	5	↓ MOL2 SDF SMILES Flexibase

39499310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-fluoro-6-methoxy-isoindoline (1Z)-5-benzyl-1-benzylidene-2-fl…

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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)	5.59	13.32	-7.7	0	2	0	12	345.417	4	↓ MOL2 SDF SMILES Flexibase

39499312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-fluoro-6-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-fl…

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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	14.58	-7.44	0	1	0	3	361.485	4	↓ MOL2 SDF SMILES Flexibase

39499313

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.52	11.34	-7.76	1	2	0	23	331.39	3	↓ MOL2 SDF SMILES Flexibase

39499314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-fluoro-6-isopropylsulfonyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-fl…

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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	12.8	-13.75	0	3	0	37	421.537	5	↓ MOL2 SDF SMILES Flexibase

39499394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-chloro-6-methoxy-isoindoline (1Z)-5-benzyl-1-benzylidene-2-ch…

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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)	6.11	13.76	-6.34	0	2	0	12	361.872	4	↓ MOL2 SDF SMILES Flexibase

39499395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-chloro-6-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-ch…

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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)	6.48	15.01	-5.97	0	1	0	3	377.94	4	↓ MOL2 SDF SMILES Flexibase

39499396

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.04	11.77	-6.34	1	2	0	23	347.845	3	↓ MOL2 SDF SMILES Flexibase

39499398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-chloro-6-isopropylsulfonyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-ch…

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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)	6.10	13.21	-12.43	0	3	0	37	437.992	5	↓ MOL2 SDF SMILES Flexibase

39499476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-bromo-6-methoxy-isoindoline (1Z)-5-benzyl-1-benzylidene-2-br…

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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)	6.24	13.83	-5.96	0	2	0	12	406.323	4	↓ MOL2 SDF SMILES Flexibase

39499477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-bromo-6-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-br…

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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)	6.61	15.09	-5.64	0	1	0	3	422.391	4	↓ MOL2 SDF SMILES Flexibase

39499478

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.17	11.85	-5.95	1	2	0	23	392.296	3	↓ MOL2 SDF SMILES Flexibase

39499479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-bromo-6-isopropylsulfonyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-br…

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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)	6.23	13.26	-12.02	0	3	0	37	482.443	5	↓ MOL2 SDF SMILES Flexibase

39499550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-iodo-6-methoxy-isoindoline (1Z)-5-benzyl-1-benzylidene-2-io…

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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)	6.51	14.21	-5.96	0	2	0	12	453.323	4	↓ MOL2 SDF SMILES Flexibase

39499551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-5-benzyl-1-benzylidene-2-iodo-6-methylsulfanyl-isoindoline (1Z)-5-benzyl-1-benzylidene-2-io…

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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)	6.89	15.48	-5.6	0	1	0	3	469.391	4	↓ MOL2 SDF SMILES Flexibase

39499552

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	6.44	12.24	-5.99	1	2	0	23	439.296	3	↓ MOL2 SDF SMILES Flexibase

39499606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-5-benzyl-1-benzylidene-2-ethoxy-6-methylsulfanyl-isoindoline (1E)-5-benzyl-1-benzylidene-2-et…

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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)	6.24	15.06	-7.22	0	2	0	12	387.548	6	↓ MOL2 SDF SMILES Flexibase

39499607

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.79	12.01	-7.63	1	3	0	33	357.453	5	↓ MOL2 SDF SMILES Flexibase

39499612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-5-benzyl-1-benzylidene-2-ethoxy-6-methoxy-isoindoline (1E)-5-benzyl-1-benzylidene-2-et…

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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)	5.86	13.89	-7.59	0	3	0	22	371.48	6	↓ MOL2 SDF SMILES Flexibase

39499613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-5-benzyl-1-benzylidene-2-ethoxy-6-isopropylsulfonyl-isoindoline (1E)-5-benzyl-1-benzylidene-2-et…

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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)	5.85	13.33	-11.41	0	4	0	47	447.6	7	↓ MOL2 SDF SMILES Flexibase

39499771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-5-benzyl-1-benzylidene-2-isopropylsulfonyl-6-methoxy-isoindoline (1E)-5-benzyl-1-benzylidene-2-is…

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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)	5.64	12.33	-12.54	0	4	0	47	433.573	6	↓ MOL2 SDF SMILES Flexibase

39499773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-5-benzyl-1-benzylidene-2-isopropylsulfonyl-6-methylsulfanyl-isoindoline (1E)-5-benzyl-1-benzylidene-2-is…

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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)	6.02	13.49	-12.11	0	3	0	37	449.641	6	↓ MOL2 SDF SMILES Flexibase

39499774

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.57	10.43	-12.24	1	4	0	58	419.546	5	↓ MOL2 SDF SMILES Flexibase

39499775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-1-benzylidene-2,6-bis(isopropylsulfonyl)isoindoline 5-benzyl-1-benzylidene-2,6-bis(i…

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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)	5.63	11.96	-18.86	0	5	0	72	509.693	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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