Natural Product: NPC234639

Natural Product ID:  NPC234639
Common Name:   4-Methoxyphenylacetic Acid
IUPAC Name:   2-(4-methoxyphenyl)acetic acid
Synonyms:   4-Methoxyphenylacetic Acid
Molecular Formula:   C9H10O3
Standard InCHIKey:  NRPFNQUDKRYCNX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Canonical SMILES:  COc1ccc(cc1)CC(=O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO4001 Berberis koreana Species Berberidaceae Eukaryota trunk Jeju island, Korea 2005-DEC PMID[21420296]
NPO14234 Aspergillus niger Species Aspergillaceae Eukaryota Phytochemistry,1988,27(10): 3169-3173
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19812218]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[19812218]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[21190195]
NPO4001 Berberis koreana Species Berberidaceae Eukaryota PMID[21420296]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 30000 nM 21420296
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 > 30000 nM 21420296
NPT574 Cell Line XF498 Homo sapiens IC50 = 28050 nM 21420296
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 > 30000 nM 21420296

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC234639 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9703 High Similarity NPC1065
0.9619 High Similarity NPC109241
0.9314 High Similarity NPC38209
0.9216 High Similarity NPC298224
0.9083 High Similarity NPC322358
0.9057 High Similarity NPC259554
0.9009 High Similarity NPC205502
0.8929 High Similarity NPC61779
0.8909 High Similarity NPC51345
0.8835 High Similarity NPC52472
0.8762 High Similarity NPC2518
0.875 High Similarity NPC240664
0.8739 High Similarity NPC220540
0.8738 High Similarity NPC100870
0.8738 High Similarity NPC245561
0.8716 High Similarity NPC23332
0.8696 High Similarity NPC194416
0.8696 High Similarity NPC177291
0.8679 High Similarity NPC238115
0.8679 High Similarity NPC473855
0.8673 High Similarity NPC293424
0.8661 High Similarity NPC19290
0.8636 High Similarity NPC17693
0.8632 High Similarity NPC111088
0.8624 High Similarity NPC183648
0.8621 High Similarity NPC291189
0.8621 High Similarity NPC69403
0.8611 High Similarity NPC31274
0.8571 High Similarity NPC307425
0.8558 High Similarity NPC280869
0.8547 High Similarity NPC473942
0.8515 High Similarity NPC321956
0.8505 High Similarity NPC227255
0.8505 High Similarity NPC13495
0.8496 Intermediate Similarity NPC470860
0.8496 Intermediate Similarity NPC131192
0.8491 Intermediate Similarity NPC179686
0.8487 Intermediate Similarity NPC474476
0.8482 Intermediate Similarity NPC235250
0.8476 Intermediate Similarity NPC107101
0.8475 Intermediate Similarity NPC221798
0.8468 Intermediate Similarity NPC199462
0.8462 Intermediate Similarity NPC116562
0.8462 Intermediate Similarity NPC260000
0.8435 Intermediate Similarity NPC264976
0.8435 Intermediate Similarity NPC299406
0.8417 Intermediate Similarity NPC281020
0.8416 Intermediate Similarity NPC71853
0.8411 Intermediate Similarity NPC108875
0.8411 Intermediate Similarity NPC283546
0.8411 Intermediate Similarity NPC38079
0.8411 Intermediate Similarity NPC109637
0.8407 Intermediate Similarity NPC188907
0.8407 Intermediate Similarity NPC296526
0.8403 Intermediate Similarity NPC280767
0.8381 Intermediate Similarity NPC171843
0.8378 Intermediate Similarity NPC233238
0.8378 Intermediate Similarity NPC57879
0.8362 Intermediate Similarity NPC474874
0.8348 Intermediate Similarity NPC94298
0.8348 Intermediate Similarity NPC27633
0.8347 Intermediate Similarity NPC2596
0.8333 Intermediate Similarity NPC470393
0.8333 Intermediate Similarity NPC128730
0.8333 Intermediate Similarity NPC128249
0.8333 Intermediate Similarity NPC475236
0.8333 Intermediate Similarity NPC288760
0.8319 Intermediate Similarity NPC81808
0.8318 Intermediate Similarity NPC305205
0.8318 Intermediate Similarity NPC13426
0.8317 Intermediate Similarity NPC8002
0.8317 Intermediate Similarity NPC99886
0.8317 Intermediate Similarity NPC259134
0.8317 Intermediate Similarity NPC177844
0.8304 Intermediate Similarity NPC48525
0.8302 Intermediate Similarity NPC253746
0.8288 Intermediate Similarity NPC473809
0.8288 Intermediate Similarity NPC88868
0.8288 Intermediate Similarity NPC231251
0.8288 Intermediate Similarity NPC25067
0.8286 Intermediate Similarity NPC175298
0.8273 Intermediate Similarity NPC291837
0.8264 Intermediate Similarity NPC121104
0.8261 Intermediate Similarity NPC469954
0.8261 Intermediate Similarity NPC45104
0.8261 Intermediate Similarity NPC217423
0.8257 Intermediate Similarity NPC326447
0.8257 Intermediate Similarity NPC113457
0.8257 Intermediate Similarity NPC176971
0.825 Intermediate Similarity NPC173608
0.823 Intermediate Similarity NPC148969
0.822 Intermediate Similarity NPC201777
0.8198 Intermediate Similarity NPC326187
0.819 Intermediate Similarity NPC471033
0.819 Intermediate Similarity NPC311091
0.8182 Intermediate Similarity NPC151530
0.8182 Intermediate Similarity NPC157473
0.8182 Intermediate Similarity NPC251306
0.8174 Intermediate Similarity NPC128825
0.8167 Intermediate Similarity NPC6888
0.8167 Intermediate Similarity NPC89630
0.8165 Intermediate Similarity NPC127676
0.8165 Intermediate Similarity NPC473393
0.8158 Intermediate Similarity NPC252004
0.8158 Intermediate Similarity NPC114144
0.8151 Intermediate Similarity NPC114298
0.8151 Intermediate Similarity NPC311219
0.8151 Intermediate Similarity NPC67300
0.8148 Intermediate Similarity NPC304638
0.8145 Intermediate Similarity NPC125153
0.8131 Intermediate Similarity NPC13755
0.8108 Intermediate Similarity NPC75440
0.8099 Intermediate Similarity NPC4164
0.8091 Intermediate Similarity NPC317592
0.8083 Intermediate Similarity NPC4181
0.8083 Intermediate Similarity NPC244876
0.8083 Intermediate Similarity NPC257976
0.8083 Intermediate Similarity NPC242372
0.8083 Intermediate Similarity NPC163083
0.8083 Intermediate Similarity NPC164778
0.8073 Intermediate Similarity NPC474603
0.8073 Intermediate Similarity NPC12987
0.807 Intermediate Similarity NPC53953
0.807 Intermediate Similarity NPC303522
0.8065 Intermediate Similarity NPC285776
0.8065 Intermediate Similarity NPC42292
0.8065 Intermediate Similarity NPC307732
0.8065 Intermediate Similarity NPC109778
0.8056 Intermediate Similarity NPC300166
0.8056 Intermediate Similarity NPC51633
0.8053 Intermediate Similarity NPC54626
0.8051 Intermediate Similarity NPC470092
0.8051 Intermediate Similarity NPC230951
0.8049 Intermediate Similarity NPC2401
0.8049 Intermediate Similarity NPC293453
0.8036 Intermediate Similarity NPC474272
0.8036 Intermediate Similarity NPC471954
0.8036 Intermediate Similarity NPC75272
0.8034 Intermediate Similarity NPC94637
0.8018 Intermediate Similarity NPC226699
0.8017 Intermediate Similarity NPC33717
0.8017 Intermediate Similarity NPC145134
0.8017 Intermediate Similarity NPC312404
0.8017 Intermediate Similarity NPC184219
0.8017 Intermediate Similarity NPC273686
0.8016 Intermediate Similarity NPC129889
0.8016 Intermediate Similarity NPC307006
0.8 Intermediate Similarity NPC8302
0.8 Intermediate Similarity NPC470392
0.8 Intermediate Similarity NPC471581
0.8 Intermediate Similarity NPC294941
0.7984 Intermediate Similarity NPC241354
0.7984 Intermediate Similarity NPC473019
0.7983 Intermediate Similarity NPC225245
0.7982 Intermediate Similarity NPC192596
0.7967 Intermediate Similarity NPC32163
0.7967 Intermediate Similarity NPC71525
0.7967 Intermediate Similarity NPC16651
0.7967 Intermediate Similarity NPC293387
0.7966 Intermediate Similarity NPC90522
0.7966 Intermediate Similarity NPC328459
0.7965 Intermediate Similarity NPC222084
0.7965 Intermediate Similarity NPC137685
0.7951 Intermediate Similarity NPC165556
0.7951 Intermediate Similarity NPC53305
0.7951 Intermediate Similarity NPC257589
0.7946 Intermediate Similarity NPC201959
0.7946 Intermediate Similarity NPC206341
0.7946 Intermediate Similarity NPC317305
0.7937 Intermediate Similarity NPC111888
0.7928 Intermediate Similarity NPC184658
0.7928 Intermediate Similarity NPC6984
0.792 Intermediate Similarity NPC327457
0.792 Intermediate Similarity NPC86774
0.792 Intermediate Similarity NPC475102
0.7913 Intermediate Similarity NPC11824
0.7913 Intermediate Similarity NPC279916
0.7909 Intermediate Similarity NPC261573
0.7909 Intermediate Similarity NPC8931
0.7909 Intermediate Similarity NPC292792
0.7909 Intermediate Similarity NPC120693
0.7903 Intermediate Similarity NPC80694
0.7903 Intermediate Similarity NPC186098
0.7899 Intermediate Similarity NPC193193
0.7899 Intermediate Similarity NPC31314
0.7899 Intermediate Similarity NPC72977
0.7895 Intermediate Similarity NPC156840
0.7895 Intermediate Similarity NPC257124
0.7895 Intermediate Similarity NPC173746
0.7895 Intermediate Similarity NPC8547
0.7895 Intermediate Similarity NPC245552
0.789 Intermediate Similarity NPC84325
0.789 Intermediate Similarity NPC94343
0.7886 Intermediate Similarity NPC154275
0.7886 Intermediate Similarity NPC90128
0.7886 Intermediate Similarity NPC92207
0.7886 Intermediate Similarity NPC84076
0.7886 Intermediate Similarity NPC179777
0.7886 Intermediate Similarity NPC127937
0.7886 Intermediate Similarity NPC110211

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC234639 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8673 High Similarity NPD1894 Discontinued
0.8632 High Similarity NPD1283 Approved
0.8559 High Similarity NPD1241 Discontinued
0.8462 Intermediate Similarity NPD1481 Phase 2
0.8448 Intermediate Similarity NPD3847 Discontinued
0.8376 Intermediate Similarity NPD1281 Approved
0.8376 Intermediate Similarity NPD1535 Discovery
0.8348 Intermediate Similarity NPD9545 Approved
0.8319 Intermediate Similarity NPD196 Phase 1
0.8305 Intermediate Similarity NPD1608 Approved
0.8264 Intermediate Similarity NPD454 Approved
0.8257 Intermediate Similarity NPD3134 Approved
0.8182 Intermediate Similarity NPD1358 Approved
0.8174 Intermediate Similarity NPD9493 Approved
0.8151 Intermediate Similarity NPD9717 Approved
0.8065 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8065 Intermediate Similarity NPD6798 Discontinued
0.8051 Intermediate Similarity NPD1778 Approved
0.8051 Intermediate Similarity NPD17 Approved
0.8 Intermediate Similarity NPD4062 Phase 3
0.8 Intermediate Similarity NPD6233 Phase 2
0.7982 Intermediate Similarity NPD5535 Approved
0.7966 Intermediate Similarity NPD1651 Approved
0.7951 Intermediate Similarity NPD2797 Approved
0.7946 Intermediate Similarity NPD2684 Approved
0.7903 Intermediate Similarity NPD2614 Approved
0.7899 Intermediate Similarity NPD4626 Approved
0.7895 Intermediate Similarity NPD228 Approved
0.7874 Intermediate Similarity NPD6355 Discontinued
0.7857 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD3972 Approved
0.7826 Intermediate Similarity NPD821 Approved
0.7805 Intermediate Similarity NPD1203 Approved
0.7778 Intermediate Similarity NPD255 Approved
0.7778 Intermediate Similarity NPD256 Approved
0.7769 Intermediate Similarity NPD2935 Discontinued
0.7769 Intermediate Similarity NPD422 Phase 1
0.7769 Intermediate Similarity NPD4477 Approved
0.7769 Intermediate Similarity NPD4476 Approved
0.7724 Intermediate Similarity NPD1876 Approved
0.7699 Intermediate Similarity NPD290 Approved
0.7692 Intermediate Similarity NPD2799 Discontinued
0.768 Intermediate Similarity NPD9494 Approved
0.7679 Intermediate Similarity NPD9697 Approved
0.7672 Intermediate Similarity NPD7843 Approved
0.7667 Intermediate Similarity NPD5691 Approved
0.7667 Intermediate Similarity NPD5585 Approved
0.7661 Intermediate Similarity NPD987 Approved
0.7656 Intermediate Similarity NPD1240 Approved
0.7656 Intermediate Similarity NPD2979 Phase 3
0.7638 Intermediate Similarity NPD3268 Approved
0.7624 Intermediate Similarity NPD9491 Approved
0.7619 Intermediate Similarity NPD6832 Phase 2
0.7615 Intermediate Similarity NPD9495 Approved
0.7611 Intermediate Similarity NPD968 Approved
0.76 Intermediate Similarity NPD1019 Discontinued
0.76 Intermediate Similarity NPD2798 Approved
0.76 Intermediate Similarity NPD5647 Approved
0.7594 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD5451 Approved
0.7563 Intermediate Similarity NPD9568 Approved
0.7559 Intermediate Similarity NPD5163 Phase 2
0.7559 Intermediate Similarity NPD7095 Approved
0.7544 Intermediate Similarity NPD9263 Approved
0.7544 Intermediate Similarity NPD9264 Approved
0.7544 Intermediate Similarity NPD9267 Approved
0.7541 Intermediate Similarity NPD3496 Discontinued
0.7538 Intermediate Similarity NPD1607 Approved
0.7537 Intermediate Similarity NPD4628 Phase 3
0.7537 Intermediate Similarity NPD7003 Approved
0.752 Intermediate Similarity NPD6362 Approved
0.752 Intermediate Similarity NPD3266 Approved
0.752 Intermediate Similarity NPD3267 Approved
0.7519 Intermediate Similarity NPD4534 Discontinued
0.7519 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2239 Approved
0.75 Intermediate Similarity NPD2933 Approved
0.75 Intermediate Similarity NPD2240 Approved
0.75 Intermediate Similarity NPD411 Approved
0.75 Intermediate Similarity NPD2313 Discontinued
0.75 Intermediate Similarity NPD2934 Approved
0.7481 Intermediate Similarity NPD1536 Approved
0.748 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7479 Intermediate Similarity NPD7157 Approved
0.7478 Intermediate Similarity NPD74 Approved
0.7478 Intermediate Similarity NPD9266 Approved
0.7476 Intermediate Similarity NPD111 Approved
0.7463 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD1184 Approved
0.7462 Intermediate Similarity NPD447 Suspended
0.7442 Intermediate Similarity NPD8032 Phase 2
0.744 Intermediate Similarity NPD3225 Approved
0.7434 Intermediate Similarity NPD164 Approved
0.7431 Intermediate Similarity NPD2859 Approved
0.7431 Intermediate Similarity NPD2860 Approved
0.7424 Intermediate Similarity NPD4308 Phase 3
0.7407 Intermediate Similarity NPD4110 Phase 3
0.7407 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7388 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7388 Intermediate Similarity NPD5958 Discontinued
0.7387 Intermediate Similarity NPD1238 Approved
0.7372 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1538 Phase 1
0.7368 Intermediate Similarity NPD1519 Approved
0.7368 Intermediate Similarity NPD2531 Phase 2
0.7368 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1537 Approved
0.7368 Intermediate Similarity NPD2438 Suspended
0.7364 Intermediate Similarity NPD3764 Approved
0.7364 Intermediate Similarity NPD1296 Phase 2
0.736 Intermediate Similarity NPD4359 Approved
0.736 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD9295 Approved
0.7358 Intermediate Similarity NPD800 Approved
0.7355 Intermediate Similarity NPD5536 Phase 2
0.7353 Intermediate Similarity NPD2354 Approved
0.7348 Intermediate Similarity NPD1520 Approved
0.7348 Intermediate Similarity NPD1521 Approved
0.7348 Intermediate Similarity NPD7097 Phase 1
0.7345 Intermediate Similarity NPD9261 Approved
0.7339 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD4622 Approved
0.7328 Intermediate Similarity NPD4618 Approved
0.7317 Intermediate Similarity NPD2667 Approved
0.7317 Intermediate Similarity NPD2668 Approved
0.7313 Intermediate Similarity NPD6800 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7311 Intermediate Similarity NPD5283 Phase 1
0.7299 Intermediate Similarity NPD7440 Discontinued
0.7295 Intermediate Similarity NPD1548 Phase 1
0.7293 Intermediate Similarity NPD7033 Discontinued
0.7293 Intermediate Similarity NPD1510 Phase 2
0.729 Intermediate Similarity NPD1090 Approved
0.729 Intermediate Similarity NPD9256 Approved
0.729 Intermediate Similarity NPD9258 Approved
0.729 Intermediate Similarity NPD1086 Approved
0.729 Intermediate Similarity NPD1089 Approved
0.7279 Intermediate Similarity NPD3750 Approved
0.7279 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6653 Approved
0.7266 Intermediate Similarity NPD6273 Approved
0.7255 Intermediate Similarity NPD226 Approved
0.7252 Intermediate Similarity NPD3140 Approved
0.7252 Intermediate Similarity NPD4140 Approved
0.7252 Intermediate Similarity NPD4307 Phase 2
0.7252 Intermediate Similarity NPD4060 Phase 1
0.7252 Intermediate Similarity NPD3142 Approved
0.7246 Intermediate Similarity NPD6799 Approved
0.7239 Intermediate Similarity NPD1551 Phase 2
0.7239 Intermediate Similarity NPD1523 Approved
0.7239 Intermediate Similarity NPD1522 Approved
0.7236 Intermediate Similarity NPD1357 Approved
0.7232 Intermediate Similarity NPD3020 Approved
0.7228 Intermediate Similarity NPD9490 Approved
0.7227 Intermediate Similarity NPD1138 Approved
0.7222 Intermediate Similarity NPD3685 Discontinued
0.7218 Intermediate Similarity NPD5688 Approved
0.7218 Intermediate Similarity NPD5689 Approved
0.7213 Intermediate Similarity NPD1758 Phase 1
0.7203 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD230 Phase 1
0.7197 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD1933 Approved
0.719 Intermediate Similarity NPD6671 Approved
0.719 Intermediate Similarity NPD709 Approved
0.7185 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD6004 Phase 3
0.7185 Intermediate Similarity NPD2353 Approved
0.7185 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD2344 Approved
0.7185 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD6002 Phase 3
0.7185 Intermediate Similarity NPD6005 Phase 3
0.7185 Intermediate Similarity NPD2346 Discontinued
0.7182 Intermediate Similarity NPD1693 Approved
0.7179 Intermediate Similarity NPD2182 Approved
0.7176 Intermediate Similarity NPD5745 Approved
0.7164 Intermediate Similarity NPD3748 Approved
0.7156 Intermediate Similarity NPD1088 Approved
0.7154 Intermediate Similarity NPD1759 Phase 1
0.7143 Intermediate Similarity NPD1137 Approved
0.7143 Intermediate Similarity NPD6390 Discontinued
0.7143 Intermediate Similarity NPD1139 Approved
0.7132 Intermediate Similarity NPD1549 Phase 2
0.713 Intermediate Similarity NPD5909 Discontinued
0.7113 Intermediate Similarity NPD7458 Discontinued
0.7109 Intermediate Similarity NPD1164 Approved
0.7107 Intermediate Similarity NPD9281 Approved
0.7105 Intermediate Similarity NPD940 Approved
0.7105 Intermediate Similarity NPD846 Approved
0.7101 Intermediate Similarity NPD3887 Approved
0.7092 Intermediate Similarity NPD1670 Discontinued
0.7092 Intermediate Similarity NPD7427 Discontinued
0.7087 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD6583 Phase 3
0.7087 Intermediate Similarity NPD6582 Phase 2

Structure

External Identifiers

PubChem CID   7690
ChEMBL   CHEMBL1760597
ZINC  

Physicochemical Properties

Molecular Weight:  166.06
ALogP:  -0.2568
MLogP:  2.12
XLogP:  1.581
# Rotatable Bonds:  5
Polar Surface Area:  46.53
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  12

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