UCSF
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Analogs

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Popular Name: (4R)-N-(1H-imidazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-(1H-imidazol-5-ylmethyl)-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 5.54 -37.95 3 4 1 58 218.28 3 ↓

Analogs

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Popular Name: (4S)-N-(1H-imidazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-(1H-imidazol-5-ylmethyl)-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 5.54 -37.62 3 4 1 58 218.28 3 ↓

Analogs

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Popular Name: (4S)-N-(1H-imidazol-5-ylmethyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-(1H-imidazol-5-ylmethyl)-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 7.26 -37.89 3 4 1 58 260.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(1H-imidazol-5-ylmethyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-(1H-imidazol-5-ylmethyl)-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 7.26 -38.27 3 4 1 58 260.361 3 ↓

Analogs

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Popular Name: (4S)-2,6,6-trimethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 7.75 -37.63 3 4 1 58 274.388 3 ↓
Lo Low (pH 4.5-6) 1.50 8.29 -108.25 4 4 2 60 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 7.75 -37.33 3 4 1 58 274.388 3 ↓
Lo Low (pH 4.5-6) 1.50 8.28 -108.43 4 4 2 60 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2-methyl-1H-imidazol-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.39 -38.02 3 4 1 58 232.307 3 ↓
Lo Low (pH 4.5-6) 0.26 5.83 -105.5 4 4 2 60 233.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(2-methyl-1H-imidazol-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.26 5.39 -37.66 3 4 1 58 232.307 3 ↓
Lo Low (pH 4.5-6) 0.26 5.83 -105.4 4 4 2 60 233.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 7.11 -37.91 3 4 1 58 274.388 3 ↓
Lo Low (pH 4.5-6) 1.37 7.55 -107.75 4 4 2 60 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(2-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 7.11 -38.23 3 4 1 58 274.388 3 ↓
Lo Low (pH 4.5-6) 1.37 7.55 -107.76 4 4 2 60 275.396 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 152613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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