UCSF
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Analogs

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Popular Name: (2R)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanenitrile (2R)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.61 5.23 -33.85 3 5 1 72 268.344 3 ↓
Hi High (pH 8-9.5) 0.61 4.45 -16.15 2 5 0 71 267.336 3 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanenitrile (2S)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.61 4.79 -31.86 3 5 1 72 268.344 3 ↓
Hi High (pH 8-9.5) 0.61 3.91 -15.26 2 5 0 71 267.336 3 ↓

Analogs

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Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-(methylamino)-2-phenyl-propanenitrile (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 5.45 -31.29 2 5 1 58 282.371 4 ↓
Hi High (pH 8-9.5) 0.99 4.99 -13.57 1 5 0 57 281.363 4 ↓

Analogs

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Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-(methylamino)-2-phenyl-propanenitrile (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 6.14 -32.66 2 5 1 58 282.371 4 ↓
Hi High (pH 8-9.5) 0.99 5.67 -12.42 1 5 0 57 281.363 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanoic (2R)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.07 5.63 -60.87 4 6 1 90 287.343 4 ↓
Hi High (pH 8-9.5) 0.07 5.16 -32.8 3 6 0 89 286.335 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanoic (2S)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.07 5.62 -55.14 4 6 1 90 287.343 4 ↓
Hi High (pH 8-9.5) 0.07 5.15 -44.38 3 6 0 89 286.335 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanamide (2R)-2-amino-3-(6,8-dihydro-5H-i…

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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) -0.44 2.02 -32.39 5 6 1 91 286.359 4 ↓
Hi High (pH 8-9.5) -0.44 0.94 -11.35 4 6 0 90 285.351 4 ↓
Mid Mid (pH 6-8) -0.44 1.66 -96.53 6 6 2 93 287.367 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propanamide (2S)-2-amino-3-(6,8-dihydro-5H-i…

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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) -0.44 1.52 -35.91 5 6 1 91 286.359 4 ↓
Hi High (pH 8-9.5) -0.44 1.78 -14.31 4 6 0 90 285.351 4 ↓
Mid Mid (pH 6-8) -0.44 1.74 -103.3 6 6 2 93 287.367 4 ↓

Analogs

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Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propanal (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 8.28 -36.23 1 4 1 39 270.356 4 ↓
Hi High (pH 8-9.5) 1.80 7.82 -12.26 0 4 0 38 269.348 4 ↓

Analogs

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Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propanal (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 8.85 -28.93 1 4 1 39 270.356 4 ↓
Hi High (pH 8-9.5) 1.80 8.38 -11.45 0 4 0 38 269.348 4 ↓

Analogs

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Popular Name: (2S)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propan-2-amine (2S)-1-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 5.5 -91.89 4 4 2 50 258.369 3 ↓
Hi High (pH 8-9.5) 1.20 5.51 -7.45 2 4 0 47 256.353 3 ↓
Hi High (pH 8-9.5) 1.20 5.97 -27.87 3 4 1 48 257.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propan-2-amine (2R)-1-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 5.31 -88.71 4 4 2 50 258.369 3 ↓
Hi High (pH 8-9.5) 1.20 4.65 -8.7 2 4 0 47 256.353 3 ↓
Hi High (pH 8-9.5) 1.20 5.12 -26.47 3 4 1 48 257.361 3 ↓

Analogs

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Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N,2-dimethyl-2-phenyl-propan-1-amine (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.87 -88.49 3 4 2 39 286.423 5 ↓
Hi High (pH 8-9.5) 1.77 7.4 -45.48 2 4 1 38 285.415 5 ↓

Analogs

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Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N,2-dimethyl-2-phenyl-propan-1-amine (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 8.04 -95.65 3 4 2 39 286.423 5 ↓
Hi High (pH 8-9.5) 1.77 7.58 -40.7 2 4 1 38 285.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propan-1-amine (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.79 5.99 -93.26 4 4 2 50 272.396 4 ↓
Hi High (pH 8-9.5) 0.79 5.53 -50.65 3 4 1 49 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propan-1-amine (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.79 6.1 -101.51 4 4 2 50 272.396 4 ↓
Hi High (pH 8-9.5) 0.79 5.64 -46.06 3 4 1 49 271.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propanoic (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 8.64 -50.55 1 5 0 62 285.347 4 ↓
Hi High (pH 8-9.5) 1.23 8.18 -45.92 0 5 -1 61 284.339 4 ↓
Mid Mid (pH 6-8) 1.23 9.79 -37.83 1 5 0 62 285.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propanoic (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 8.62 -45.76 1 5 0 62 285.347 4 ↓
Hi High (pH 8-9.5) 1.23 8.16 -61.19 0 5 -1 61 284.339 4 ↓
Mid Mid (pH 6-8) 1.23 9.77 -53.75 1 5 0 62 285.347 4 ↓

Analogs

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Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propan-1-ol (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 5.49 -30.75 2 4 1 43 272.372 4 ↓
Hi High (pH 8-9.5) 1.35 5.02 -8.7 1 4 0 41 271.364 4 ↓
Lo Low (pH 4.5-6) 1.35 6.79 -44.82 2 4 1 42 272.372 4 ↓

Analogs

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Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-phenyl-propan-1-ol (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 5.3 -31.3 2 4 1 43 272.372 4 ↓
Hi High (pH 8-9.5) 1.35 4.83 -8.42 1 4 0 41 271.364 4 ↓
Lo Low (pH 4.5-6) 1.35 6.52 -45.14 2 4 1 42 272.372 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propan-1-ol (2R)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.20 2.32 -90.74 5 5 2 70 274.368 4 ↓
Hi High (pH 8-9.5) 0.20 1.68 -10.09 3 5 0 67 272.352 4 ↓
Hi High (pH 8-9.5) 0.20 2.15 -27.08 4 5 1 69 273.36 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-phenyl-propan-1-ol (2S)-2-amino-3-(6,8-dihydro-5H-i…

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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) 0.20 2.8 -95.96 5 5 2 70 274.368 4 ↓
Hi High (pH 8-9.5) 0.20 2.23 -9.12 3 5 0 67 272.352 4 ↓
Hi High (pH 8-9.5) 0.20 2.7 -28.58 4 5 1 69 273.36 4 ↓

Analogs

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Popular Name: (2S)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-(methylamino)-2-phenyl-propan-1-ol (2S)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 5.6 -90.61 4 5 2 59 288.395 5 ↓
Hi High (pH 8-9.5) 0.57 5.14 -44.7 3 5 1 58 287.387 5 ↓
Hi High (pH 8-9.5) 0.57 4.44 -28.96 3 5 1 55 287.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-(methylamino)-2-phenyl-propan-1-ol (2R)-3-(6,8-dihydro-5H-imidazo[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 5.47 -86.55 4 5 2 59 288.395 5 ↓
Hi High (pH 8-9.5) 0.57 5.01 -49.61 3 5 1 58 287.387 5 ↓
Hi High (pH 8-9.5) 0.57 3.6 -28.69 3 5 1 55 287.387 5 ↓

Parameters Provided:

ring.id = 97540
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 = 97540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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