ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

318

Analogs

2036974

Draw Identity 99% 90% 80% 70%

Popular Name: orex orex

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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)	1.96	-4.07	-5.89	2	3	0	47	230.189	2	↓ MOL2 SDF SMILES Flexibase

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

6729535

Analogs

4970614
4970615

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	-1.55	-6.17	0	3	0	26	316.404	4	↓ MOL2 SDF SMILES Flexibase

6729538

Analogs

4970614
4970615

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.50	-1.61	-6.17	0	3	0	26	316.404	4	↓ MOL2 SDF SMILES Flexibase

6729547

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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	-0.64	-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

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	0.54	-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

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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

Draw Identity 99% 90% 80% 70%

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

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

6729654

Analogs

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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

34560699

Analogs

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Popular Name: 1-[3-[4-fluoro-3-[(4R)-4-phenyl-4,5-dihydrooxazol-2-yl]phenyl]prop-2-ynyl]-1-hydroxy-3-methyl-urea 1-[3-[4-fluoro-3-[(4R)-4-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)	2.91	4.42	-15.67	2	6	0	74	367.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.39	-47.16	1	6	-1	77	366.372	3	↓ MOL2 SDF SMILES Flexibase

35017913

Analogs

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Popular Name: (4S)-4-isopropyl-N-[(4S)-4-isopropyl-4,5-dihydrooxazol-2-yl]-N-methyl-4,5-dihydrooxazol-2-amine (4S)-4-isopropyl-N-[(4S)-4-isopr…

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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)	2.07	3.72	-28.29	1	5	1	48	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	2.4	-5.36	0	5	0	46	253.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	4.98	-86.45	2	5	2	50	255.362	4	↓ MOL2 SDF SMILES Flexibase

71490214

Analogs

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Popular Name: 3-(4,5-DIHYDRO-4,4-DIMETHYLOXAZOL-2-YL)BENZENAMINE 3-(4,5-DIHYDRO-4,4-DIMETHYLOXAZO…

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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)	1.54	0.64	-5.72	2	3	0	48	190.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	2.02	-24.77	3	3	1	49	191.254	1	↓ MOL2 SDF SMILES Flexibase

53298866

Analogs

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Popular Name: 2-[[(E)-2-(benzenesulfonyl)vinyl]sulfonylmethyl]-4,5-dihydrooxazole 2-[[(E)-2-(benzenesulfonyl)vinyl…

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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)	-0.19	-2.51	-20.56	0	6	0	90	315.372	5	↓ MOL2 SDF SMILES Flexibase

12401159

Analogs

34567061
34612099
34827759
39428

Draw Identity 99% 90% 80% 70%

Popular Name: (R,R)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline) (R,R)-2,2'-Isopropylidenebis(4-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)	4.17	4.5	-7.28	0	4	0	43	334.419	4	↓ MOL2 SDF SMILES Flexibase

12401704

Analogs

17193981
34618786
39351705
39351707
386428

Draw Identity 99% 90% 80% 70%

Popular Name: (S,S)-2,6-BIS(4-ISOPROPYL-2-OXAZOLIN-2-YL)PYRIDINE (S,S)-2,6-BIS(4-ISOPROPYL-2-OXAZ…

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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)	2.54	1	-9.05	0	5	0	56	301.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	2.03	-36.71	1	5	1	58	302.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	2.05	-36.65	1	5	1	58	302.398	4	↓ MOL2 SDF SMILES Flexibase

12402959

Analogs

1639132
1639133

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-Dimethylcyclohexylamino)-2-oxazoline; 3,5-Dimethyl-N-(2-oxazolin-2-yl)cyclohexylamine; Cyclohexylamine, 3,5-dimethyl-N-(2-oxazolin-2-yl)-; LS-57627 2-(3,5-Dimethylcyclohexylamino)-…

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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)	2.01	3.48	-27.55	2	3	1	35	197.302	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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