UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin- (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7 0.39 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 1201 0.29 Binding ≤ 10μM

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) 2.37 10.3 -53.37 3 6 1 77 433.001 5 ↓
Mid Mid (pH 6-8) 2.37 9.98 -10.95 2 6 0 75 431.993 5 ↓
Lo Low (pH 4.5-6) 2.37 10.73 -98.49 4 6 2 78 434.009 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5S)-5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin- (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 7 0.39 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 1201 0.29 Binding ≤ 10μM

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) 2.37 10.31 -53.91 3 6 1 77 433.001 5 ↓
Mid Mid (pH 6-8) 2.37 9.99 -11.39 2 6 0 75 431.993 5 ↓
Lo Low (pH 4.5-6) 2.37 10.74 -99.1 4 6 2 78 434.009 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 10μM

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) 1.87 9.6 -53.7 3 6 1 77 418.974 4 ↓
Mid Mid (pH 6-8) 1.87 9.31 -10.71 2 6 0 75 417.966 4 ↓
Lo Low (pH 4.5-6) 1.87 10.02 -98.74 4 6 2 78 419.982 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 310 0.33 Binding ≤ 10μM

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) 1.87 9.17 -53.17 3 6 1 77 418.974 4 ↓
Mid Mid (pH 6-8) 1.87 8.88 -10.48 2 6 0 75 417.966 4 ↓
Lo Low (pH 4.5-6) 1.87 9.59 -98.4 4 6 2 78 419.982 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chloro-3-fluoro-phenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl (2R)-2-amino-3-(4-chloro-3-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 176 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 176 0.33 Binding ≤ 10μM

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) 1.96 9.65 -58.36 3 6 1 77 436.964 4 ↓
Mid Mid (pH 6-8) 1.96 9.33 -12.5 2 6 0 75 435.956 4 ↓
Lo Low (pH 4.5-6) 1.96 10.07 -102.73 4 6 2 78 437.972 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin (2R)-2-amino-3-(4-fluorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 1592 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.40 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.40 Binding ≤ 10μM

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) 1.36 9.15 -54.82 3 6 1 77 402.519 4 ↓
Mid Mid (pH 6-8) 1.36 8.85 -11.49 2 6 0 75 401.511 4 ↓
Lo Low (pH 4.5-6) 1.36 9.57 -99.79 4 6 2 78 403.527 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(3,4-difluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piper (2R)-2-amino-3-(3,4-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 602 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 4 0.41 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 4 0.41 Binding ≤ 10μM

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) 1.45 9.2 -59.9 3 6 1 77 420.509 4 ↓
Mid Mid (pH 6-8) 1.45 8.91 -12.45 2 6 0 75 419.501 4 ↓
Lo Low (pH 4.5-6) 1.45 9.63 -104.27 4 6 2 78 421.517 4 ↓

Analogs

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Popular Name: (2S)-2-[(3,4-difluorophenyl)methyl]-3-(isopropylamino)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]p (2S)-2-[(3,4-difluorophenyl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 759 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 10μM

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) 3.41 13 -49.57 2 6 1 66 476.617 7 ↓
Hi High (pH 8-9.5) 3.41 11.77 -12.16 1 6 0 61 475.609 7 ↓
Lo Low (pH 4.5-6) 3.41 13.43 -94.21 3 6 2 67 477.625 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3,4-difluorophenyl)methyl]-3-(isopropylamino)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]p (2R)-2-[(3,4-difluorophenyl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 759 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 10 0.34 Binding ≤ 10μM

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) 3.41 12.78 -54.21 2 6 1 66 476.617 7 ↓
Hi High (pH 8-9.5) 3.41 11.77 -10.84 1 6 0 61 475.609 7 ↓
Lo Low (pH 4.5-6) 3.41 13.21 -99.95 3 6 2 67 477.625 7 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(4-chlorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimid (2S)-4-amino-2-[(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 10μM

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) 3.87 12.44 -41.89 3 6 1 77 475.082 6 ↓
Lo Low (pH 4.5-6) 3.87 13.03 -92.97 4 6 2 78 476.09 6 ↓

Analogs

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Popular Name: (2R)-4-amino-2-[(4-chlorophenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimid (2R)-4-amino-2-[(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 438 0.28 Binding ≤ 10μM

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) 3.87 12.21 -46.76 3 6 1 77 475.082 6 ↓
Lo Low (pH 4.5-6) 3.87 11.96 -98.42 4 6 2 78 476.09 6 ↓

Analogs

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Popular Name: (2S)-4-amino-2-[(4-chloro-3-fluoro-phenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4 (2S)-4-amino-2-[(4-chloro-3-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 10μM

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) 3.96 12.65 -46.97 3 6 1 77 493.072 6 ↓
Lo Low (pH 4.5-6) 3.96 13.07 -96.38 4 6 2 78 494.08 6 ↓

Analogs

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Popular Name: (2R)-4-amino-2-[(4-chloro-3-fluoro-phenyl)methyl]-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4 (2R)-4-amino-2-[(4-chloro-3-fluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 587 0.26 Binding ≤ 10μM

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) 3.96 11.58 -55.93 3 6 1 77 493.072 6 ↓
Lo Low (pH 4.5-6) 3.96 12.01 -99.32 4 6 2 78 494.08 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1 (2R)-2-amino-3-(4-chlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3846 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 22 0.40 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 22 0.40 Binding ≤ 10μM

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) 1.51 8.67 -52.57 3 6 1 77 404.947 4 ↓
Mid Mid (pH 6-8) 1.51 8.34 -10.48 2 6 0 75 403.939 4 ↓
Lo Low (pH 4.5-6) 1.51 9.1 -97.61 4 6 2 78 405.955 4 ↓

Parameters Provided:

ring.id = 464163
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 = 464163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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