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Analogs

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Popular Name: 6-[[[(1S)-1-cyclohexylethyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1S)-1-cyclohexylethyl]amin…

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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) 3.92 4.93 -45.88 3 4 1 55 278.372 4 ↓
Hi High (pH 8-9.5) 3.92 5.59 -31.74 2 4 0 58 277.364 4 ↓

Analogs

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Popular Name: 6-[[[(1R)-1-cyclohexylethyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1R)-1-cyclohexylethyl]amin…

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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) 3.92 5.01 -45.49 3 4 1 55 278.372 4 ↓
Hi High (pH 8-9.5) 3.92 5.67 -32.24 2 4 0 58 277.364 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexyl-propan-1-amine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.54 8.31 -44.73 2 3 1 35 276.4 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexyl-propan-1-amine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.54 8.18 -44.21 2 3 1 35 276.4 5 ↓

Analogs

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Popular Name: 6-[[[(1S)-1-cyclohexylpropyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1S)-1-cyclohexylpropyl]ami…

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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) 4.46 5.66 -44.87 3 4 1 55 292.399 5 ↓
Hi High (pH 8-9.5) 4.46 6.32 -32.2 2 4 0 58 291.391 5 ↓

Analogs

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Popular Name: 6-[[[(1R)-1-cyclohexylpropyl]amino]methyl]-1,3-benzodioxol-5-ol 6-[[[(1R)-1-cyclohexylpropyl]ami…

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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) 4.46 5.58 -44.55 3 4 1 55 292.399 5 ↓
Hi High (pH 8-9.5) 4.46 6.24 -30.98 2 4 0 58 291.391 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexyl-ethanamine (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.01 7.56 -45.76 2 3 1 35 262.373 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexyl-ethanamine (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 4.01 7.63 -45.1 2 3 1 35 262.373 4 ↓

Analogs

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Popular Name: 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(cyclohexylmethyl)methanamine 1-(7-bromo-1,3-benzodioxol-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.41 7.87 -50.31 2 3 1 35 327.242 4 ↓

Analogs

45628982
45628982
45628983
45628983

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Popular Name: 1-(7-chloro-1,3-benzodioxol-5-yl)-N-(cyclohexylmethyl)methanamine 1-(7-chloro-1,3-benzodioxol-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.28 7.77 -50.58 2 3 1 35 282.791 4 ↓

Analogs

42856570
42856570
42856573
42856573
42856576
42856576
42856579
42856579

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-(cyclohexylmethyl)ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.23 7.88 -46.2 2 3 1 35 262.373 4 ↓

Analogs

42856570
42856570
42856573
42856573
42856576
42856576
42856579
42856579

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-(cyclohexylmethyl)ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.23 7.87 -46.36 2 3 1 35 262.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-cyclohexylethyl]ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.56 8.17 -43.75 2 3 1 35 276.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-cyclohexylethyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.56 8.19 -43.1 2 3 1 35 276.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclohexylethyl]ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.56 8.2 -42.99 2 3 1 35 276.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclohexylethyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 4.56 8.23 -43.33 2 3 1 35 276.4 4 ↓

Parameters Provided:

ring.id = 220862
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 = 220862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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