ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35625870

Analogs

43460730
43460731

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-1-ol (1S)-1-[2-[(5-methylisoxazol-3-y…

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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	4.75	-7.8	1	4	0	55	247.294	5	↓ MOL2 SDF SMILES Flexibase

35625871

Analogs

43460730
43460731

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-1-ol (1R)-1-[2-[(5-methylisoxazol-3-y…

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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	4.75	-7.82	1	4	0	55	247.294	5	↓ MOL2 SDF SMILES Flexibase

35626581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1R)-1-[3-methoxy-4-[(5-methylis…

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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)	1.69	3.57	-10.3	1	5	0	65	263.293	5	↓ MOL2 SDF SMILES Flexibase

35626582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1S)-1-[3-methoxy-4-[(5-methylis…

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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)	1.69	3.59	-10.27	1	5	0	65	263.293	5	↓ MOL2 SDF SMILES Flexibase

35626955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1R)-1-[2-[(5-methylisoxazol-3-y…

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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)	2.05	3.82	-8.18	1	4	0	55	233.267	4	↓ MOL2 SDF SMILES Flexibase

35626958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1S)-1-[2-[(5-methylisoxazol-3-y…

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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)	2.05	3.84	-8.17	1	4	0	55	233.267	4	↓ MOL2 SDF SMILES Flexibase

35627342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[4-[(5-methylisoxazol-3-yl)methoxy]phenyl]butan-2-ol (2R)-4-[4-[(5-methylisoxazol-3-y…

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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)	2.96	5.26	-7.78	1	4	0	55	261.321	6	↓ MOL2 SDF SMILES Flexibase

35627343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[4-[(5-methylisoxazol-3-yl)methoxy]phenyl]butan-2-ol (2S)-4-[4-[(5-methylisoxazol-3-y…

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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)	2.96	5.26	-7.84	1	4	0	55	261.321	6	↓ MOL2 SDF SMILES Flexibase

35627719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1R)-1-[3-[(5-methylisoxazol-3-y…

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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	3.79	-8.18	1	4	0	55	233.267	4	↓ MOL2 SDF SMILES Flexibase

35627720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1S)-1-[3-[(5-methylisoxazol-3-y…

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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	3.81	-8.17	1	4	0	55	233.267	4	↓ MOL2 SDF SMILES Flexibase

35628261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-1-ol (1S)-1-[4-[(5-methylisoxazol-3-y…

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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)	2.60	4.66	-7.89	1	4	0	55	247.294	5	↓ MOL2 SDF SMILES Flexibase

35628262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-1-ol (1R)-1-[4-[(5-methylisoxazol-3-y…

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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)	2.60	4.62	-7.93	1	4	0	55	247.294	5	↓ MOL2 SDF SMILES Flexibase

35630060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-methyl-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1R)-1-[5-methyl-2-[(5-methyliso…

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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)	2.48	4.49	-8.28	1	4	0	55	247.294	4	↓ MOL2 SDF SMILES Flexibase

35630062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-methyl-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanol (1S)-1-[5-methyl-2-[(5-methyliso…

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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)	2.48	4.5	-8.29	1	4	0	55	247.294	4	↓ MOL2 SDF SMILES Flexibase

13420275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]benzoic 3-methoxy-4-[(5-methylisoxazol-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)	2.04	5.46	-50.95	0	6	-1	85	262.241	5	↓ MOL2 SDF SMILES Flexibase

13422550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methylisoxazol-3-yl)methoxy]benzene-1,3-dicarboxylic 4-[(5-methylisoxazol-3-yl)methox…

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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)	2.37	5.94	-115.26	0	7	-2	116	275.216	5	↓ MOL2 SDF SMILES Flexibase

37093780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-methoxy-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]prop-2-enoic (E)-3-[5-methoxy-2-[(5-methyliso…

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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)	2.31	6.74	-55.32	0	6	-1	85	288.279	6	↓ MOL2 SDF SMILES Flexibase

37093945

Analogs

42876809
36672567

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methoxy-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]methanol [5-methoxy-2-[(5-methylisoxazol-…

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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)	1.86	2.38	-10.23	1	5	0	65	249.266	5	↓ MOL2 SDF SMILES Flexibase

13423608

Analogs

43478056
43478697
43479216
43479665
13035672

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[(5-methylisoxazol-3-yl)methoxy]benzoic 3,5-dichloro-4-[(5-methylisoxazo…

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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	6.81	-43.13	0	5	-1	75	301.105	4	↓ MOL2 SDF SMILES Flexibase

70194723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-bromo-2-chloro-phenoxy)methyl]-5-methyl-isoxazole 3-[(5-bromo-2-chloro-phenoxy)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)	3.95	6.72	-6.29	0	3	0	35	302.555	3	↓ MOL2 SDF SMILES Flexibase

48794923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]methyl]ethanamine N-[[3-bromo-2-[(5-methylisoxazol…

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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)	3.18	7.11	-44.2	2	4	1	52	326.214	6	↓ MOL2 SDF SMILES Flexibase

48795245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]methyl]propan-1-amine N-[[3-bromo-2-[(5-methylisoxazol…

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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	7.86	-45.01	2	4	1	52	340.241	7	↓ MOL2 SDF SMILES Flexibase

48795532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]methyl]propan-2-amine N-[[3-bromo-2-[(5-methylisoxazol…

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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	7.67	-42.32	2	4	1	52	340.241	6	↓ MOL2 SDF SMILES Flexibase

48797607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]prop-2-enoic (E)-3-[3-bromo-2-[(5-methylisoxa…

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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)	3.04	8.27	-52.74	0	5	-1	75	337.149	5	↓ MOL2 SDF SMILES Flexibase

48797961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-2-amine (2R)-1-[3-bromo-2-[(5-methylisox…

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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)	2.63	5.81	-49.76	3	4	1	63	326.214	5	↓ MOL2 SDF SMILES Flexibase

48797962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]propan-2-amine (2S)-1-[3-bromo-2-[(5-methylisox…

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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)	2.63	6.17	-43.71	3	4	1	63	326.214	5	↓ MOL2 SDF SMILES Flexibase

48798145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]butan-2-amine (2S)-1-[3-bromo-2-[(5-methylisox…

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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)	3.17	6.63	-49.71	3	4	1	63	340.241	6	↓ MOL2 SDF SMILES Flexibase

48798146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]butan-2-amine (2R)-1-[3-bromo-2-[(5-methylisox…

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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)	3.17	7.05	-42.83	3	4	1	63	340.241	6	↓ MOL2 SDF SMILES Flexibase

49302819

Analogs

26105117

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-chloro-4-nitro-phenoxy)methyl]-5-methyl-isoxazole 3-[(3-chloro-4-nitro-phenoxy)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)	3.10	6.63	-11.25	0	6	0	81	268.656	4	↓ MOL2 SDF SMILES Flexibase

37226446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]-2-nitro-benzaldehyde 5-methoxy-4-[(5-methylisoxazol-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)	1.80	5.79	-10.06	0	8	0	107	292.247	6	↓ MOL2 SDF SMILES Flexibase

37226538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]-2-nitro-phenyl]methanol [5-methoxy-4-[(5-methylisoxazol-…

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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)	1.35	3.48	-10.79	1	8	0	111	294.263	6	↓ MOL2 SDF SMILES Flexibase

49373283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-5-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]benzaldehyde 2-bromo-5-methoxy-4-[(5-methylis…

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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)	2.65	5.8	-12.55	0	5	0	62	326.146	5	↓ MOL2 SDF SMILES Flexibase

49373742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methylisoxazol-3-yl)methoxy]-3-nitro-benzonitrile 4-[(5-methylisoxazol-3-yl)methox…

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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)	2.18	7.4	-14.95	0	7	0	105	259.221	4	↓ MOL2 SDF SMILES Flexibase

37300168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(5-methylisoxazol-3-yl)methoxy]-3-nitro-phenyl]methanol [4-[(5-methylisoxazol-3-yl)metho…

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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)	1.76	4.31	-14.16	1	7	0	101	264.237	5	↓ MOL2 SDF SMILES Flexibase

37719828

Analogs

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Popular Name: 2-[2-[(5-methylisoxazol-3-yl)methoxy]-4-propoxy-phenyl]ethanamine 2-[2-[(5-methylisoxazol-3-yl)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)	2.38	5.44	-53.95	3	5	1	72	291.371	8	↓ MOL2 SDF SMILES Flexibase

37719911

Analogs

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Popular Name: 2-[3-bromo-5-ethoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-bromo-5-ethoxy-4-[(5-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)	2.42	5.94	-57.42	3	5	1	72	356.24	7	↓ MOL2 SDF SMILES Flexibase

37720035

Analogs

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Popular Name: 2-[5-methoxy-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[5-methoxy-2-[(5-methylisoxazo…

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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)	1.50	3.7	-52.36	3	5	1	72	263.317	6	↓ MOL2 SDF SMILES Flexibase

37720158

Analogs

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Popular Name: 2-[3-chloro-5-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-chloro-5-methoxy-4-[(5-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)	1.91	4.91	-57.28	3	5	1	72	297.762	6	↓ MOL2 SDF SMILES Flexibase

37720289

Analogs

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Popular Name: 2-[3,5-dimethyl-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3,5-dimethyl-4-[(5-methylisox…

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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)	2.27	5.78	-51.46	3	4	1	63	261.345	5	↓ MOL2 SDF SMILES Flexibase

37720394

Analogs

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Popular Name: 2-[4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[4-[(5-methylisoxazol-3-yl)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)	1.52	4.36	-50.79	3	4	1	63	233.291	5	↓ MOL2 SDF SMILES Flexibase

37720515

Analogs

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Popular Name: 2-[2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[2-[(5-methylisoxazol-3-yl)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)	1.47	4.42	-51.12	3	4	1	63	233.291	5	↓ MOL2 SDF SMILES Flexibase

37720692

Analogs

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Popular Name: 2-[3-bromo-5-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-bromo-5-methoxy-4-[(5-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)	2.04	5.02	-57.13	3	5	1	72	342.213	6	↓ MOL2 SDF SMILES Flexibase

37720831

Analogs

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Popular Name: 2-[5-bromo-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[5-bromo-2-[(5-methylisoxazol-…

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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)	2.26	5.03	-53.04	3	4	1	63	312.187	5	↓ MOL2 SDF SMILES Flexibase

37720996

Analogs

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Popular Name: 2-[5-chloro-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[5-chloro-2-[(5-methylisoxazol…

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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)	2.12	4.93	-53.07	3	4	1	63	267.736	5	↓ MOL2 SDF SMILES Flexibase

37721138

Analogs

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Popular Name: 2-[3-ethoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-ethoxy-4-[(5-methylisoxazol…

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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)	1.48	5.15	-54.36	3	5	1	72	277.344	7	↓ MOL2 SDF SMILES Flexibase

37721268

Analogs

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Popular Name: 2-[3-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-[(5-methylisoxazol-3-yl)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)	1.49	4.36	-50.82	3	4	1	63	233.291	5	↓ MOL2 SDF SMILES Flexibase

37721436

Analogs

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Popular Name: 2-[3-methoxy-4-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-methoxy-4-[(5-methylisoxazo…

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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)	1.11	4.23	-54.43	3	5	1	72	263.317	6	↓ MOL2 SDF SMILES Flexibase

37721642

Analogs

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Popular Name: 2-[3-methoxy-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-methoxy-2-[(5-methylisoxazo…

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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)	1.28	4.35	-50.48	3	5	1	72	263.317	6	↓ MOL2 SDF SMILES Flexibase

37721771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methoxy-3-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[4-methoxy-3-[(5-methylisoxazo…

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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)	1.11	4.23	-53.79	3	5	1	72	263.317	6	↓ MOL2 SDF SMILES Flexibase

37721909

Analogs

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Popular Name: 2-[3-ethoxy-2-[(5-methylisoxazol-3-yl)methoxy]phenyl]ethanamine 2-[3-ethoxy-2-[(5-methylisoxazol…

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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)	1.66	5.29	-50.47	3	5	1	72	277.344	7	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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