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ZINC Item

Suppliers, Protomers, & Similar Substances

40544791

Analogs

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Popular Name: 5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-isopropyl-3',6'-dimethyl-1'-ph…

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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)	5.90	8.76	-9.39	1	5	0	48	373.456	2	↓ MOL2 SDF SMILES Flexibase

40544793

Analogs

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Popular Name: 5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-isopropyl-3',6'-dimethyl-1'-ph…

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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)	5.90	8.89	-9.99	1	5	0	48	373.456	2	↓ MOL2 SDF SMILES Flexibase

40544795

Analogs

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Popular Name: 5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-ethyl-3',6'-dimethyl-1'-phenyl…

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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)	5.30	8.27	-9.6	1	5	0	48	359.429	2	↓ MOL2 SDF SMILES Flexibase

40544797

Analogs

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Popular Name: 5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-ethyl-3',6'-dimethyl-1'-phenyl…

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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)	5.30	8.4	-10.45	1	5	0	48	359.429	2	↓ MOL2 SDF SMILES Flexibase

40544801

Analogs

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Popular Name: 3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6,6'-tetramethyl-1'-phenyl-…

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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	8.18	-10.88	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40544803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6,6'-tetramethyl-1'-phenyl-…

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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	8.06	-9.94	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545293

Analogs

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Popular Name: 3',6',7-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6',7-trimethyl-1'-phenyl-spir…

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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)	4.81	7.69	-10.9	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545295

Analogs

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Popular Name: 3',6',7-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6',7-trimethyl-1'-phenyl-spir…

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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)	4.81	7.54	-9.94	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545373

Analogs

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Popular Name: 5-chloro-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-chloro-3',6'-dimethyl-1'-pheny…

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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)	5.07	7.37	-8.81	1	5	0	48	365.82	1	↓ MOL2 SDF SMILES Flexibase

40545375

Analogs

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Popular Name: 5-chloro-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-chloro-3',6'-dimethyl-1'-pheny…

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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)	5.07	7.49	-9.34	1	5	0	48	365.82	1	↓ MOL2 SDF SMILES Flexibase

40545379

Analogs

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Popular Name: 3',6,6',7-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6,6',7-tetramethyl-1'-phenyl-…

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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	8.22	-10.84	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',6,6',7-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6,6',7-tetramethyl-1'-phenyl-…

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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	8.09	-10.02	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545383

Analogs

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Popular Name: 5-methoxy-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-methoxy-3',6'-dimethyl-1'-phen…

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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)	4.45	6.13	-10.61	1	6	0	58	361.401	2	↓ MOL2 SDF SMILES Flexibase

40545385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methoxy-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-methoxy-3',6'-dimethyl-1'-phen…

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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)	4.45	6.25	-11.02	1	6	0	58	361.401	2	↓ MOL2 SDF SMILES Flexibase

40545475

Analogs

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Popular Name: 7-bromo-3',5,6'-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',5,6'-trimethyl-1'-phe…

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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	8.25	-11.27	1	5	0	48	424.298	1	↓ MOL2 SDF SMILES Flexibase

40545477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3',5,6'-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',5,6'-trimethyl-1'-phe…

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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	8.13	-9.97	1	5	0	48	424.298	1	↓ MOL2 SDF SMILES Flexibase

40545497

Analogs

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Popular Name: 7-bromo-5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-isopropyl-3',6'-dimeth…

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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)	6.64	9.37	-9.4	1	5	0	48	452.352	2	↓ MOL2 SDF SMILES Flexibase

40545499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-5-isopropyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-isopropyl-3',6'-dimeth…

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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)	6.64	9.5	-10.5	1	5	0	48	452.352	2	↓ MOL2 SDF SMILES Flexibase

40545535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',5,6'-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6'-trimethyl-1'-phenyl-spir…

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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)	4.84	7.5	-9.88	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',5,6'-trimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6'-trimethyl-1'-phenyl-spir…

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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)	4.84	7.64	-10.74	1	5	0	48	345.402	1	↓ MOL2 SDF SMILES Flexibase

40545541

Analogs

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Popular Name: 7-bromo-3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',5,6,6'-tetramethyl-1'…

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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)	5.95	8.71	-11.6	1	5	0	48	438.325	1	↓ MOL2 SDF SMILES Flexibase

40545543

Analogs

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Popular Name: 7-bromo-3',5,6,6'-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',5,6,6'-tetramethyl-1'…

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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)	5.95	8.59	-10.18	1	5	0	48	438.325	1	↓ MOL2 SDF SMILES Flexibase

40545551

Analogs

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Popular Name: 3',5,6',7-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6',7-tetramethyl-1'-phenyl-…

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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	8.19	-9.86	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545553

Analogs

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Popular Name: 3',5,6',7-tetramethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',5,6',7-tetramethyl-1'-phenyl-…

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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	8.32	-10.75	1	5	0	48	359.429	1	↓ MOL2 SDF SMILES Flexibase

40545555

Analogs

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Popular Name: 3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6'-dimethyl-1'-phenyl-spiro[3…

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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)	4.41	6.85	-9.91	1	5	0	48	331.375	1	↓ MOL2 SDF SMILES Flexibase

40545557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6'-dimethyl-1'-phenyl-spiro[3…

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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)	4.41	6.98	-10.61	1	5	0	48	331.375	1	↓ MOL2 SDF SMILES Flexibase

40546018

Analogs

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Popular Name: 7-bromo-5-tert-butyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-tert-butyl-3',6'-dimet…

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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)	6.83	9.79	-9.32	1	5	0	48	466.379	2	↓ MOL2 SDF SMILES Flexibase

40546020

Analogs

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Popular Name: 7-bromo-5-tert-butyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-tert-butyl-3',6'-dimet…

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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)	6.83	9.92	-10.42	1	5	0	48	466.379	2	↓ MOL2 SDF SMILES Flexibase

40546024

Analogs

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Popular Name: 7-bromo-5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-ethyl-3',6'-dimethyl-1…

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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	9.01	-10.97	1	5	0	48	438.325	2	↓ MOL2 SDF SMILES Flexibase

40546026

Analogs

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Popular Name: 7-bromo-5-ethyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-5-ethyl-3',6'-dimethyl-1…

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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	8.89	-9.63	1	5	0	48	438.325	2	↓ MOL2 SDF SMILES Flexibase

40546030

Analogs

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Popular Name: 5-tert-butyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-tert-butyl-3',6'-dimethyl-1'-p…

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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	9.18	-9.31	1	5	0	48	387.483	2	↓ MOL2 SDF SMILES Flexibase

40546032

Analogs

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Popular Name: 5-tert-butyl-3',6'-dimethyl-1'-phenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 5-tert-butyl-3',6'-dimethyl-1'-p…

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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	9.31	-9.93	1	5	0	48	387.483	2	↓ MOL2 SDF SMILES Flexibase

40546256

Analogs

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Popular Name: 7-bromo-3',6'-dimethyl-1',5-diphenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',6'-dimethyl-1',5-diph…

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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)	6.92	10.88	-10.42	1	5	0	48	486.369	2	↓ MOL2 SDF SMILES Flexibase

40546258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-3',6'-dimethyl-1',5-diphenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 7-bromo-3',6'-dimethyl-1',5-diph…

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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)	6.92	11	-11.4	1	5	0	48	486.369	2	↓ MOL2 SDF SMILES Flexibase

40546424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',6'-dimethyl-1',5-diphenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6'-dimethyl-1',5-diphenyl-spi…

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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	10.26	-10.61	1	5	0	48	407.473	2	↓ MOL2 SDF SMILES Flexibase

40546426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',6'-dimethyl-1',5-diphenyl-spiro[3H-1,3-benzoxazole-2,4'-pyrano[2,3-c]pyrazole] 3',6'-dimethyl-1',5-diphenyl-spi…

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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	10.38	-11.09	1	5	0	48	407.473	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 511242
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 = 511242 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=511242&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": "511242"        

    });
</script>

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