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ZINC Item

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62993087

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	8.81	-51.01	1	6	56	423.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.74	-10.72	0	6	55	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	11.68	-107.55	2	6	58	424.541	7	↓ MOL2 SDF SMILES Flexibase

62993090

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	10.06	-48.28	1	5	47	407.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	13.03	-102.81	2	5	48	408.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	9.95	-8.44	0	5	46	406.526	5	↓ MOL2 SDF SMILES Flexibase

62993093

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.51	-47.48	1	6	56	437.56	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	9.39	-10.12	0	6	55	436.552	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	12.36	-108.21	2	6	58	438.568	8	↓ MOL2 SDF SMILES Flexibase

62993094

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	11.47	-45.4	1	5	47	421.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	11.52	-8.55	0	5	46	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	13.93	-105.71	2	5	48	422.569	6	↓ MOL2 SDF SMILES Flexibase

62993127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-(2-methoxyethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	8.16	-52.14	1	6	56	409.506	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	8.09	-10.69	0	6	55	408.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	11.03	-111.84	2	6	58	410.514	7	↓ MOL2 SDF SMILES Flexibase

62993130

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-isopropyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	9.4	-49.27	1	5	47	393.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.3	-8.45	0	5	46	392.499	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	12.38	-106.93	2	5	48	394.515	5	↓ MOL2 SDF SMILES Flexibase

62993133

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-(3-methoxypropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	8.85	-51.09	1	6	56	423.533	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.74	-10.07	0	6	55	422.525	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	11.71	-112.63	2	6	58	424.541	8	↓ MOL2 SDF SMILES Flexibase

62993134

Analogs

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Popular Name: (2Z)-2-[[4-(diethylamino)phenyl]methylene]-8-isobutyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[[4-(diethylamino)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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.82	11	-49.4	1	5	47	407.534	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	10.7	-8.28	0	5	46	406.526	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.82	13.32	-108.61	2	5	48	408.542	6	↓ MOL2 SDF SMILES Flexibase

41644283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(2-methoxyethyl)-4-methyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-(2-methoxyethyl)-4-methyl…

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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	7.11	-9.63	0	5	0	52	365.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	9.95	-45.24	1	5	1	53	366.437	4	↓ MOL2 SDF SMILES Flexibase

41644292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-isopropyl-4-methyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-isopropyl-4-methyl-2-(p-t…

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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)	4.35	8.33	-7.56	0	4	0	43	349.43	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	11.3	-42.2	1	4	1	44	350.438	2	↓ MOL2 SDF SMILES Flexibase

41644301

Analogs

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Popular Name: (2Z)-8-(3-methoxypropyl)-4-methyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-(3-methoxypropyl)-4-methy…

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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	7.78	-9.16	0	5	0	52	379.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	10.63	-48.51	1	5	1	53	380.464	5	↓ MOL2 SDF SMILES Flexibase

41644304

Analogs

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Popular Name: (2Z)-8-isobutyl-4-methyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-isobutyl-4-methyl-2-(p-to…

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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)	4.80	9.91	-7.64	0	4	0	43	363.457	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	12.24	-44.62	1	4	1	44	364.465	3	↓ MOL2 SDF SMILES Flexibase

41644399

Analogs

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Popular Name: (2Z)-2-[(4-fluorophenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[(4-fluorophenyl)methylen…

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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)	3.37	6.51	-9.59	0	5	0	52	369.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.34	-46.02	1	5	1	53	370.4	4	↓ MOL2 SDF SMILES Flexibase

41644408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-fluorophenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-fluorophenyl)methylen…

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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)	4.06	7.74	-7.49	0	4	0	43	353.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	10.69	-43.09	1	4	1	44	354.401	2	↓ MOL2 SDF SMILES Flexibase

41644416

Analogs

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Popular Name: (2Z)-2-[(4-fluorophenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-2-[(4-fluorophenyl)methylen…

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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)	3.64	7.18	-9.13	0	5	0	52	383.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.02	-49.45	1	5	1	53	384.427	5	↓ MOL2 SDF SMILES Flexibase

41644419

Analogs

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Popular Name: (2Z)-2-[(4-fluorophenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-fluorophenyl)methylen…

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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)	4.51	9.3	-7.54	0	4	0	43	367.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	11.63	-45.53	1	4	1	44	368.428	3	↓ MOL2 SDF SMILES Flexibase

41644517

Analogs

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Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[(4-chlorophenyl)methylen…

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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)	3.89	6.96	-9.13	0	5	0	52	385.847	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.79	-45.47	1	5	1	53	386.855	4	↓ MOL2 SDF SMILES Flexibase

41644526

Analogs

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Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-chlorophenyl)methylen…

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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)	4.58	8.17	-6.98	0	4	0	43	369.848	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	11.15	-42.51	1	4	1	44	370.856	2	↓ MOL2 SDF SMILES Flexibase

41644535

Analogs

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Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-2-[(4-chlorophenyl)methylen…

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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)	4.16	7.62	-8.61	0	5	0	52	399.874	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	10.48	-48.9	1	5	1	53	400.882	5	↓ MOL2 SDF SMILES Flexibase

41644538

Analogs

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Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-chlorophenyl)methylen…

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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)	5.02	9.75	-7.07	0	4	0	43	383.875	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	12.07	-45.3	1	4	1	44	384.883	3	↓ MOL2 SDF SMILES Flexibase

41644626

Analogs

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Popular Name: (2Z)-2-[(2,4-dichlorophenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-[(2,4-dichlorophenyl)meth…

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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)	4.49	7.32	-8.16	0	5	0	52	420.292	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	10.16	-47.62	1	5	1	53	421.3	4	↓ MOL2 SDF SMILES Flexibase

41644635

Analogs

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Popular Name: (2Z)-2-[(2,4-dichlorophenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-2-[(2,4-dichlorophenyl)meth…

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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)	5.18	8.6	-5.88	0	4	0	43	404.293	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	11.57	-44.67	1	4	1	44	405.301	2	↓ MOL2 SDF SMILES Flexibase

41644644

Analogs

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Popular Name: (2Z)-2-[(2,4-dichlorophenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-2-[(2,4-dichlorophenyl)meth…

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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)	4.76	8.05	-7.75	0	5	0	52	434.319	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	10.89	-51.29	1	5	1	53	435.327	5	↓ MOL2 SDF SMILES Flexibase

41644647

Analogs

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Popular Name: (2Z)-2-[(2,4-dichlorophenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-2-[(2,4-dichlorophenyl)meth…

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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	10.39	-5.68	0	4	0	43	418.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	12.46	-47.51	1	4	1	44	419.328	3	↓ MOL2 SDF SMILES Flexibase

41644743

Analogs

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Popular Name: (2Z)-2-[(2-chlorophenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[(2-chlorophenyl)methylen…

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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)	3.84	6.81	-9.77	0	5	0	52	385.847	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	9.65	-48.01	1	5	1	53	386.855	4	↓ MOL2 SDF SMILES Flexibase

41644751

Analogs

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Popular Name: (2Z)-2-[(2-chlorophenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-chlorophenyl)methylen…

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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)	4.53	8.09	-7.44	0	4	0	43	369.848	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.05	-45.14	1	4	1	44	370.856	2	↓ MOL2 SDF SMILES Flexibase

41644759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-chlorophenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-2-[(2-chlorophenyl)methylen…

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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)	4.11	7.54	-9.31	0	5	0	52	399.874	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	10.37	-51.73	1	5	1	53	400.882	5	↓ MOL2 SDF SMILES Flexibase

41644762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-chlorophenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-chlorophenyl)methylen…

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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)	4.98	9.5	-7.28	0	4	0	43	383.875	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	11.96	-47.84	1	4	1	44	384.883	3	↓ MOL2 SDF SMILES Flexibase

41644860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-fluorophenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-2-[(2-fluorophenyl)methylen…

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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)	3.32	6.43	-10.35	0	5	0	52	369.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	9.27	-48.9	1	5	1	53	370.4	4	↓ MOL2 SDF SMILES Flexibase

41644868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-fluorophenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-fluorophenyl)methylen…

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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)	4.01	7.7	-8.02	0	4	0	43	353.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.68	-46.07	1	4	1	44	354.401	2	↓ MOL2 SDF SMILES Flexibase

41644877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-fluorophenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-2-[(2-fluorophenyl)methylen…

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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)	3.60	7.15	-9.87	0	5	0	52	383.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10	-52.63	1	5	1	53	384.427	5	↓ MOL2 SDF SMILES Flexibase

41644880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-fluorophenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-fluorophenyl)methylen…

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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)	4.46	9.11	-7.89	0	4	0	43	367.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	11.61	-48.59	1	4	1	44	368.428	3	↓ MOL2 SDF SMILES Flexibase

41644975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(2-methoxyethyl)-2-[(2-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-(2-methoxyethyl)-2-[(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)	3.22	5.75	-11.3	0	6	0	61	381.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	8.6	-47.47	1	6	1	62	382.436	5	↓ MOL2 SDF SMILES Flexibase

41644983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-isopropyl-2-[(2-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-isopropyl-2-[(2-methoxyph…

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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)	3.91	7.01	-8.97	0	5	0	52	365.429	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	9.99	-44.55	1	5	1	53	366.437	3	↓ MOL2 SDF SMILES Flexibase

41644992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-methoxyphenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-2-[(2-methoxyphenyl)methyle…

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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)	3.49	6.46	-10.65	0	6	0	61	395.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.31	-50.9	1	6	1	62	396.463	6	↓ MOL2 SDF SMILES Flexibase

41644995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-isobutyl-2-[(2-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-isobutyl-2-[(2-methoxyphe…

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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)	4.36	8.42	-8.85	0	5	0	52	379.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	10.92	-47	1	5	1	53	380.464	4	↓ MOL2 SDF SMILES Flexibase

41645317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-2-[(3,4-dimethoxyphenyl)met…

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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)	2.86	5.67	-12.58	0	7	0	70	411.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.5	-50.49	1	7	1	72	412.462	6	↓ MOL2 SDF SMILES Flexibase

41645325

Analogs

12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-2-[(3,4-dimethoxyphenyl)met…

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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)	3.54	6.89	-10.36	0	6	0	61	395.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.86	-47.22	1	6	1	62	396.463	4	↓ MOL2 SDF SMILES Flexibase

41645333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benz (2Z)-2-[(3,4-dimethoxyphenyl)met…

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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)	3.13	6.34	-12.05	0	7	0	70	425.481	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	9.19	-53.68	1	7	1	72	426.489	7	↓ MOL2 SDF SMILES Flexibase

41645336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3,4-dimethoxyphenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-2-[(3,4-dimethoxyphenyl)met…

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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)	3.99	8.45	-10.41	0	6	0	61	409.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	10.8	-49.71	1	6	1	62	410.49	5	↓ MOL2 SDF SMILES Flexibase

41645408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(2-methoxyethyl)-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]be (2Z)-8-(2-methoxyethyl)-4-methyl…

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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)	2.84	5.56	-13.62	0	8	0	80	441.48	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.39	-52.65	1	8	1	81	442.488	7	↓ MOL2 SDF SMILES Flexibase

41645422

Analogs

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Popular Name: (2Z)-8-(3-methoxypropyl)-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-8-(3-methoxypropyl)-4-methy…

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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)	3.11	6.25	-13.35	0	8	0	80	455.507	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.1	-56.24	1	8	1	81	456.515	8	↓ MOL2 SDF SMILES Flexibase

41645425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-isobutyl-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-8-isobutyl-4-methyl-2-[(3,4…

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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)	3.98	8.21	-11.34	0	7	0	70	439.508	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.67	-52.39	1	7	1	72	440.516	6	↓ MOL2 SDF SMILES Flexibase

41645521

Analogs

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Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3] (2Z)-2-[(2-chloro-6-fluoro-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)	3.95	6.92	-11.16	0	5	0	52	403.837	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	9.77	-44.54	1	5	1	53	404.845	4	↓ MOL2 SDF SMILES Flexibase

41645530

Analogs

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Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxa (2Z)-2-[(2-chloro-6-fluoro-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)	4.64	8.16	-8.9	0	4	0	43	387.838	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	11.13	-41.5	1	4	1	44	388.846	2	↓ MOL2 SDF SMILES Flexibase

41645539

Analogs

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Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3 (2Z)-2-[(2-chloro-6-fluoro-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)	4.22	7.6	-10.45	0	5	0	52	417.864	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	10.45	-47.29	1	5	1	53	418.872	5	↓ MOL2 SDF SMILES Flexibase

41645542

Analogs

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Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-2-[(2-chloro-6-fluoro-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)	5.09	9.59	-9.04	0	4	0	43	401.865	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	12.04	-44.19	1	4	1	44	402.873	3	↓ MOL2 SDF SMILES Flexibase

41645635

Analogs

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Popular Name: (2Z)-2-[(2,4-dimethoxyphenyl)methylene]-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-2-[(2,4-dimethoxyphenyl)met…

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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)	3.25	5.04	-11.82	0	7	0	70	411.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.9	-49.39	1	7	1	72	412.462	6	↓ MOL2 SDF SMILES Flexibase

41645644

Analogs

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Popular Name: (2Z)-2-[(2,4-dimethoxyphenyl)methylene]-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-2-[(2,4-dimethoxyphenyl)met…

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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)	3.94	6.3	-9.46	0	6	0	61	395.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	9.29	-46.45	1	6	1	62	396.463	4	↓ MOL2 SDF SMILES Flexibase

41645653

Analogs

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Popular Name: (2Z)-2-[(2,4-dimethoxyphenyl)methylene]-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benz (2Z)-2-[(2,4-dimethoxyphenyl)met…

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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)	3.52	5.75	-11.24	0	7	0	70	425.481	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	8.61	-52.91	1	7	1	72	426.489	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 329207
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 = 329207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=329207&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": "329207"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations