ZINC 12

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ZINC Item

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6729503

Analogs

4970378

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(4-fluorophenyl)methyl]pyr…

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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)	3.77	-1.05	-5.53	0	3	0	26	286.35	4	↓ MOL2 SDF SMILES Flexibase

6729506

Analogs

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Popular Name: 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(4-fluorophenyl)methyl]pyr…

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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)	3.77	-1.09	-5.56	0	3	0	26	286.35	4	↓ MOL2 SDF SMILES Flexibase

6729508

Analogs

4970378
4970636
4970638

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-2-[1-(p-tolylmethyl)pyrrol-2-yl]-5H-oxazole 4,4-dimethyl-2-[1-(p-tolylmethyl…

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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)	3.75	6.32	-5.54	0	3	0	27	268.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.81	-25.29	1	3	1	28	269.368	3	↓ MOL2 SDF SMILES Flexibase

6729511

Analogs

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Popular Name: 4-isopropyl-2-[1-(p-tolylmethyl)pyrrol-2-yl]-4,5-dihydrooxazole 4-isopropyl-2-[1-(p-tolylmethyl)…

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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)	4.05	-1.43	-5.02	0	3	0	26	282.387	4	↓ MOL2 SDF SMILES Flexibase

6729514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-2-[1-(p-tolylmethyl)pyrrol-2-yl]-4,5-dihydrooxazole 4-isopropyl-2-[1-(p-tolylmethyl)…

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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)	4.05	-1.51	-5.01	0	3	0	26	282.387	4	↓ MOL2 SDF SMILES Flexibase

6729517

Analogs

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Popular Name: 4-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-ethyl-2-[1-[(2-fluorophenyl)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)	3.48	-1.44	-7.45	0	3	0	26	272.323	4	↓ MOL2 SDF SMILES Flexibase

6729520

Analogs

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Popular Name: 4-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-ethyl-2-[1-[(2-fluorophenyl)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)	3.48	-0.89	-6.45	0	3	0	26	272.323	4	↓ MOL2 SDF SMILES Flexibase

6729529

Analogs

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Popular Name: 4-isobutyl-2-[1-(m-tolylmethyl)pyrrol-2-yl]-4,5-dihydrooxazole 4-isobutyl-2-[1-(m-tolylmethyl)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)	4.56	-1.41	-5.04	0	3	0	26	296.414	5	↓ MOL2 SDF SMILES Flexibase

6729532

Analogs

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Popular Name: 4-isobutyl-2-[1-(m-tolylmethyl)pyrrol-2-yl]-4,5-dihydrooxazole 4-isobutyl-2-[1-(m-tolylmethyl)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)	4.56	-0.07	-4.49	0	3	0	26	296.414	5	↓ MOL2 SDF SMILES Flexibase

6729547

Analogs

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Popular Name: 4-(2-methylsulfanylethyl)-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-(2-methylsulfanylethyl)-2-[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)	3.71	-2.96	-6.61	0	3	0	26	346.521	7	↓ MOL2 SDF SMILES Flexibase

6729551

Analogs

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Popular Name: 4-(2-methylsulfanylethyl)-2-[1-[(4-methylsulfanylphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-(2-methylsulfanylethyl)-2-[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)	3.71	-2.89	-6.57	0	3	0	26	346.521	7	↓ MOL2 SDF SMILES Flexibase

6729555

Analogs

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Popular Name: 2-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-4-(ethylsulfanylmethyl)-4,5-dihydrooxazole 2-[1-[(4-chlorophenyl)methyl]pyr…

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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	-2.97	-7.13	0	3	0	26	334.872	6	↓ MOL2 SDF SMILES Flexibase

6729558

Analogs

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Popular Name: 2-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-4-(ethylsulfanylmethyl)-4,5-dihydrooxazole 2-[1-[(4-chlorophenyl)methyl]pyr…

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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	-2.82	-7.11	0	3	0	26	334.872	6	↓ MOL2 SDF SMILES Flexibase

6729561

Analogs

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Popular Name: BRD-A72249419-001-01-6 BRD-A72249419-001-01-6

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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)	3.55	-2.08	-7.62	0	3	0	26	318.417	6	↓ MOL2 SDF SMILES Flexibase

6729564

Analogs

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Popular Name: BRD-A72249419-001-01-6 BRD-A72249419-001-01-6

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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)	3.55	-1.93	-7.65	0	3	0	26	318.417	6	↓ MOL2 SDF SMILES Flexibase

6729567

Analogs

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Popular Name: 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(2,3-dimethoxyphenyl)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)	3.42	-0.64	-8.46	0	5	0	45	328.412	6	↓ MOL2 SDF SMILES Flexibase

6729570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(2,3-dimethoxyphenyl)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)	3.42	-0.78	-8.65	0	5	0	45	328.412	6	↓ MOL2 SDF SMILES Flexibase

6729573

Analogs

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Popular Name: 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrol-2-yl]-4-isobutyl-4,5-dihydrooxazole 2-[1-[(2,3-dimethoxyphenyl)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)	3.95	0.54	-8.1	0	5	0	45	342.439	7	↓ MOL2 SDF SMILES Flexibase

6729576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrol-2-yl]-4-isobutyl-4,5-dihydrooxazole 2-[1-[(2,3-dimethoxyphenyl)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)	3.95	0.66	-8.07	0	5	0	45	342.439	7	↓ MOL2 SDF SMILES Flexibase

6729579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-methyl-2-[1-[(2,4,6-trimethylp…

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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)	4.03	-1.61	-5.22	0	3	0	26	282.387	3	↓ MOL2 SDF SMILES Flexibase

6729582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-methyl-2-[1-[(2,4,6-trimethylp…

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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)	4.03	-1.61	-5.21	0	3	0	26	282.387	3	↓ MOL2 SDF SMILES Flexibase

6729585

Analogs

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Popular Name: 2-[1-[(2-chloro-6-fluoro-phenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-oxazole 2-[1-[(2-chloro-6-fluoro-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)	4.05	-1.23	-7.59	0	3	0	26	306.768	3	↓ MOL2 SDF SMILES Flexibase

6729594

Analogs

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Popular Name: 2-[1-[(2-chloro-6-fluoro-phenyl)methyl]pyrrol-2-yl]-5-methyl-4,5-dihydrooxazole 2-[1-[(2-chloro-6-fluoro-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)	3.60	-2.2	-7.55	0	3	0	26	292.741	3	↓ MOL2 SDF SMILES Flexibase

6729597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2-chloro-6-fluoro-phenyl)methyl]pyrrol-2-yl]-5-methyl-4,5-dihydrooxazole 2-[1-[(2-chloro-6-fluoro-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)	3.60	-2.21	-7.7	0	3	0	26	292.741	3	↓ MOL2 SDF SMILES Flexibase

6729603

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.12	6.33	-6.38	0	3	0	27	333.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.79	-27.63	1	3	1	28	334.237	4	↓ MOL2 SDF SMILES Flexibase

6729606

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.12	6.63	-5.85	0	3	0	27	333.229	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	8.1	-29.94	1	3	1	28	334.237	4	↓ MOL2 SDF SMILES Flexibase

6729609

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-isobutyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.89	-2.53	-5.92	0	3	0	26	361.283	5	↓ MOL2 SDF SMILES Flexibase

6729611

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-isobutyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.89	9.16	-5.18	0	3	0	27	361.283	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.84	-29.12	1	3	1	28	362.291	5	↓ MOL2 SDF SMILES Flexibase

6729613

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-methyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	3.59	5.76	-6.14	0	3	0	27	319.202	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	7.24	-30.58	1	3	1	28	320.21	3	↓ MOL2 SDF SMILES Flexibase

6729616

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-methyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	3.58	-3.17	-6.4	0	3	0	26	319.202	3	↓ MOL2 SDF SMILES Flexibase

6729619

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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	6.98	-6.21	0	3	0	27	347.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	8.4	-27.53	1	3	1	28	348.264	4	↓ MOL2 SDF SMILES Flexibase

6729622

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-isopropyl-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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	-1.96	-5.53	0	3	0	26	347.256	4	↓ MOL2 SDF SMILES Flexibase

6729625

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-(ethylsulfanylmethyl)-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.14	-3.51	-8.1	0	3	0	26	379.323	6	↓ MOL2 SDF SMILES Flexibase

6729629

Analogs

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Popular Name: 2-[1-[(2-bromophenyl)methyl]pyrrol-2-yl]-4-(ethylsulfanylmethyl)-4,5-dihydrooxazole 2-[1-[(2-bromophenyl)methyl]pyrr…

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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)	4.14	7.95	-7.87	0	3	0	27	379.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	9.43	-30.26	1	3	1	28	380.331	6	↓ MOL2 SDF SMILES Flexibase

6729632

Analogs

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Popular Name: 4-ethyl-2-[1-[(4-hexoxyphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-ethyl-2-[1-[(4-hexoxyphenyl)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)	5.86	-1.65	-5.81	0	4	0	35	354.494	10	↓ MOL2 SDF SMILES Flexibase

6729635

Analogs

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Popular Name: 4-ethyl-2-[1-[(4-hexoxyphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 4-ethyl-2-[1-[(4-hexoxyphenyl)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)	5.86	-1.77	-5.96	0	4	0	35	354.494	10	↓ MOL2 SDF SMILES Flexibase

6729637

Analogs

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Popular Name: 2-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]-4,5-dihydrooxazole 2-[1-[(4-methoxyphenyl)methyl]py…

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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)	2.55	3.39	-6.91	0	4	0	36	256.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	4.95	-31.8	1	4	1	37	257.313	4	↓ MOL2 SDF SMILES Flexibase

6729648

Analogs

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Popular Name: 2-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-4-methyl-4,5-dihydrooxazole 2-[1-[(2-ethoxyphenyl)methyl]pyr…

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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)	3.21	-1.78	-6.94	0	4	0	35	284.359	5	↓ MOL2 SDF SMILES Flexibase

6729651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-4-methyl-4,5-dihydrooxazole 2-[1-[(2-ethoxyphenyl)methyl]pyr…

Find On: PubMed — Wikipedia — Google

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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)	3.21	-1.79	-6.98	0	4	0	35	284.359	5	↓ MOL2 SDF SMILES Flexibase

6729654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-oxazole 2-[1-[(2-ethoxyphenyl)methyl]pyr…

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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)	3.69	-1.02	-6.8	0	4	0	35	298.386	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4229
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 = 4229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4229&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": "4229"        

    });
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