Natural Product: NPC178097

Natural Product ID:  NPC178097
Common Name:   3-Bromo-5-Hydroxy-4-Methoxybenzoic Acid
IUPAC Name:   3-bromo-5-hydroxy-4-methoxybenzoic acid
Synonyms:  
Molecular Formula:   C8H7BrO4
Standard InCHIKey:  XKPMZMJYQDNWDG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
Canonical SMILES:  COc1c(O)cc(cc1Br)C(=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
NPO14137 Rhodomela confervoides Species Rhodomelaceae Eukaryota PMID[15217289]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2230 Individual Protein Thiopurine S-methyltransferase Homo sapiens IC50 = 3019.95 nM 17321746
NPT20 Organism Candida albicans Candida albicans MIC > 100 ug/ml 4851320
NPT180 Cell Line HCT-8 Homo sapiens IC50 > 10 ug/ml 25237727
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10 ug/ml 18524583
NPT547 Cell Line BGC-823 Homo sapiens IC50 > 10 ug/ml 17517847
NPT181 Cell Line Bel-7402 Homo sapiens IC50 > 10 ug/ml DrugMatrix in vitro pharmacology data
NPT81 Cell Line A549 Homo sapiens IC50 > 10 ug/ml 25420236
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 12398531
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 100 ug/ml 15921403

  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 NPC178097 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
0.9362 High Similarity NPC184632
0.9155 High Similarity NPC250597
0.8794 High Similarity NPC159418
0.8794 High Similarity NPC283823
0.8725 High Similarity NPC473608
0.8723 High Similarity NPC111888
0.8582 High Similarity NPC285776
0.8552 High Similarity NPC112068
0.8552 High Similarity NPC95679
0.8552 High Similarity NPC110899
0.8552 High Similarity NPC25305
0.8552 High Similarity NPC125417
0.8516 High Similarity NPC475697
0.8452 Intermediate Similarity NPC474535
0.8397 Intermediate Similarity NPC305490
0.8378 Intermediate Similarity NPC326065
0.8369 Intermediate Similarity NPC158654
0.8345 Intermediate Similarity NPC155098
0.831 Intermediate Similarity NPC214553
0.8298 Intermediate Similarity NPC154275
0.8252 Intermediate Similarity NPC226855
0.8239 Intermediate Similarity NPC281020
0.8219 Intermediate Similarity NPC45404
0.8212 Intermediate Similarity NPC469615
0.8205 Intermediate Similarity NPC294870
0.8163 Intermediate Similarity NPC139519
0.8163 Intermediate Similarity NPC208760
0.8158 Intermediate Similarity NPC469683
0.8158 Intermediate Similarity NPC113397
0.8138 Intermediate Similarity NPC264145
0.8112 Intermediate Similarity NPC32163
0.8112 Intermediate Similarity NPC16651
0.8069 Intermediate Similarity NPC299010
0.8041 Intermediate Similarity NPC274613
0.8027 Intermediate Similarity NPC307006
0.8027 Intermediate Similarity NPC156124
0.8027 Intermediate Similarity NPC129889
0.8027 Intermediate Similarity NPC239855
0.8027 Intermediate Similarity NPC1321
0.8027 Intermediate Similarity NPC304929
0.8014 Intermediate Similarity NPC229213
0.8 Intermediate Similarity NPC325625
0.8 Intermediate Similarity NPC472969
0.8 Intermediate Similarity NPC207516
0.8 Intermediate Similarity NPC94810
0.7986 Intermediate Similarity NPC203719
0.7986 Intermediate Similarity NPC117237
0.7974 Intermediate Similarity NPC473090
0.7974 Intermediate Similarity NPC134975
0.7973 Intermediate Similarity NPC237330
0.7959 Intermediate Similarity NPC50763
0.7959 Intermediate Similarity NPC474135
0.7958 Intermediate Similarity NPC473572
0.7958 Intermediate Similarity NPC474169
0.7949 Intermediate Similarity NPC476394
0.7949 Intermediate Similarity NPC98809
0.7947 Intermediate Similarity NPC4796
0.7919 Intermediate Similarity NPC18646
0.7919 Intermediate Similarity NPC199089
0.7905 Intermediate Similarity NPC288743
0.7867 Intermediate Similarity NPC475111
0.7867 Intermediate Similarity NPC156307
0.7867 Intermediate Similarity NPC156892
0.7857 Intermediate Similarity NPC156654
0.7857 Intermediate Similarity NPC50954
0.7823 Intermediate Similarity NPC298268
0.7823 Intermediate Similarity NPC66905
0.7817 Intermediate Similarity NPC177291
0.7817 Intermediate Similarity NPC194416
0.7806 Intermediate Similarity NPC275278
0.7806 Intermediate Similarity NPC213900
0.7799 Intermediate Similarity NPC135103
0.7799 Intermediate Similarity NPC75695
0.7799 Intermediate Similarity NPC124842
0.7792 Intermediate Similarity NPC312256
0.7792 Intermediate Similarity NPC299154
0.7778 Intermediate Similarity NPC50823
0.7763 Intermediate Similarity NPC112135
0.7763 Intermediate Similarity NPC239943
0.7756 Intermediate Similarity NPC9370
0.7756 Intermediate Similarity NPC98356
0.7756 Intermediate Similarity NPC287495
0.775 Intermediate Similarity NPC105827
0.775 Intermediate Similarity NPC310661
0.7742 Intermediate Similarity NPC258307
0.7742 Intermediate Similarity NPC46161
0.7742 Intermediate Similarity NPC239608
0.7736 Intermediate Similarity NPC243891
0.7736 Intermediate Similarity NPC96501
0.773 Intermediate Similarity NPC61779
0.7727 Intermediate Similarity NPC110419
0.7722 Intermediate Similarity NPC107636
0.7712 Intermediate Similarity NPC12218
0.7712 Intermediate Similarity NPC75763
0.7712 Intermediate Similarity NPC225036
0.7712 Intermediate Similarity NPC105525
0.7707 Intermediate Similarity NPC165389
0.7707 Intermediate Similarity NPC32058
0.7707 Intermediate Similarity NPC85734
0.7702 Intermediate Similarity NPC194095
0.7702 Intermediate Similarity NPC62051
0.7702 Intermediate Similarity NPC191046
0.7702 Intermediate Similarity NPC327032
0.7692 Intermediate Similarity NPC207732
0.7688 Intermediate Similarity NPC267091
0.7673 Intermediate Similarity NPC205054
0.7673 Intermediate Similarity NPC473091
0.7671 Intermediate Similarity NPC43706
0.7671 Intermediate Similarity NPC475236
0.7667 Intermediate Similarity NPC471328
0.766 Intermediate Similarity NPC70744
0.766 Intermediate Similarity NPC107588
0.766 Intermediate Similarity NPC272471
0.766 Intermediate Similarity NPC164706
0.766 Intermediate Similarity NPC137537
0.7655 Intermediate Similarity NPC145134
0.7654 Intermediate Similarity NPC145425
0.7647 Intermediate Similarity NPC284409
0.7647 Intermediate Similarity NPC257173
0.7643 Intermediate Similarity NPC262282
0.7639 Intermediate Similarity NPC116562
0.7639 Intermediate Similarity NPC225710
0.7639 Intermediate Similarity NPC114298
0.7635 Intermediate Similarity NPC85049
0.7632 Intermediate Similarity NPC326847
0.7622 Intermediate Similarity NPC225245
0.7619 Intermediate Similarity NPC474147
0.7619 Intermediate Similarity NPC473708
0.761 Intermediate Similarity NPC287395
0.761 Intermediate Similarity NPC183655
0.7607 Intermediate Similarity NPC471405
0.7606 Intermediate Similarity NPC117759
0.7603 Intermediate Similarity NPC300326
0.7603 Intermediate Similarity NPC58279
0.7603 Intermediate Similarity NPC280767
0.7597 Intermediate Similarity NPC471819
0.7597 Intermediate Similarity NPC289690
0.7597 Intermediate Similarity NPC203351
0.7597 Intermediate Similarity NPC288452
0.7595 Intermediate Similarity NPC226987
0.7595 Intermediate Similarity NPC143903
0.7593 Intermediate Similarity NPC291510
0.7593 Intermediate Similarity NPC116850
0.7593 Intermediate Similarity NPC144801
0.7593 Intermediate Similarity NPC281477
0.7593 Intermediate Similarity NPC43872
0.7593 Intermediate Similarity NPC238672
0.7593 Intermediate Similarity NPC469888
0.7593 Intermediate Similarity NPC197188
0.7589 Intermediate Similarity NPC240664
0.7586 Intermediate Similarity NPC4181
0.7586 Intermediate Similarity NPC257976
0.7586 Intermediate Similarity NPC164778
0.7586 Intermediate Similarity NPC242372
0.7584 Intermediate Similarity NPC226493
0.7584 Intermediate Similarity NPC160081
0.7582 Intermediate Similarity NPC471236
0.7582 Intermediate Similarity NPC197766
0.758 Intermediate Similarity NPC142165
0.7578 Intermediate Similarity NPC36130
0.7578 Intermediate Similarity NPC134905
0.7568 Intermediate Similarity NPC304747
0.7566 Intermediate Similarity NPC470990
0.7562 Intermediate Similarity NPC92722
0.7562 Intermediate Similarity NPC102003
0.7562 Intermediate Similarity NPC470710
0.7561 Intermediate Similarity NPC226759
0.7561 Intermediate Similarity NPC1913
0.7561 Intermediate Similarity NPC296044
0.7561 Intermediate Similarity NPC167098
0.7561 Intermediate Similarity NPC133984
0.7561 Intermediate Similarity NPC472860
0.7552 Intermediate Similarity NPC202474
0.755 Intermediate Similarity NPC475468
0.7548 Intermediate Similarity NPC290664
0.7547 Intermediate Similarity NPC61871
0.7547 Intermediate Similarity NPC98009
0.7547 Intermediate Similarity NPC30647
0.7547 Intermediate Similarity NPC55557
0.7546 Intermediate Similarity NPC199926
0.7546 Intermediate Similarity NPC82592
0.7546 Intermediate Similarity NPC79998
0.7546 Intermediate Similarity NPC10205
0.7546 Intermediate Similarity NPC16082
0.7546 Intermediate Similarity NPC38898
0.7535 Intermediate Similarity NPC205502
0.7534 Intermediate Similarity NPC312404
0.7534 Intermediate Similarity NPC273686
0.7532 Intermediate Similarity NPC157133
0.7531 Intermediate Similarity NPC289968
0.7531 Intermediate Similarity NPC295646
0.7518 Intermediate Similarity NPC79844
0.7518 Intermediate Similarity NPC131192
0.7517 Intermediate Similarity NPC261759
0.7517 Intermediate Similarity NPC69403
0.7517 Intermediate Similarity NPC291189
0.7516 Intermediate Similarity NPC114242
0.7516 Intermediate Similarity NPC471237
0.7516 Intermediate Similarity NPC50221
0.7516 Intermediate Similarity NPC46880

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC178097 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
0.8027 Intermediate Similarity NPD230 Phase 1
0.7986 Intermediate Similarity NPD9494 Approved
0.7639 Intermediate Similarity NPD9269 Phase 2
0.7434 Intermediate Similarity NPD447 Suspended
0.7413 Intermediate Similarity NPD9545 Approved
0.7394 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7378 Intermediate Similarity NPD1465 Phase 2
0.7361 Intermediate Similarity NPD9268 Approved
0.7273 Intermediate Similarity NPD2801 Approved
0.725 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD1934 Approved
0.7186 Intermediate Similarity NPD3882 Suspended
0.717 Intermediate Similarity NPD4628 Phase 3
0.7152 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1511 Approved
0.7126 Intermediate Similarity NPD4288 Approved
0.7125 Intermediate Similarity NPD6190 Approved
0.7076 Intermediate Similarity NPD6232 Discontinued
0.7055 Intermediate Similarity NPD1512 Approved
0.7048 Intermediate Similarity NPD6386 Approved
0.7048 Intermediate Similarity NPD6385 Approved
0.7045 Intermediate Similarity NPD7685 Pre-registration
0.7042 Intermediate Similarity NPD228 Approved
0.7024 Intermediate Similarity NPD3817 Phase 2
0.7024 Intermediate Similarity NPD2296 Approved
0.7012 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.6964 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6954 Remote Similarity NPD7473 Discontinued
0.6928 Remote Similarity NPD824 Approved
0.6923 Remote Similarity NPD5353 Approved
0.6918 Remote Similarity NPD2935 Discontinued
0.6914 Remote Similarity NPD3818 Discontinued
0.6893 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6821 Remote Similarity NPD1608 Approved
0.6816 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6815 Remote Similarity NPD943 Approved
0.6815 Remote Similarity NPD1240 Approved
0.68 Remote Similarity NPD6167 Clinical (unspecified phase)
0.68 Remote Similarity NPD6166 Phase 2
0.68 Remote Similarity NPD6168 Clinical (unspecified phase)
0.679 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6788 Remote Similarity NPD2532 Approved
0.6788 Remote Similarity NPD2534 Approved
0.6788 Remote Similarity NPD2533 Approved
0.678 Remote Similarity NPD7054 Approved
0.678 Remote Similarity NPD5844 Phase 1
0.6757 Remote Similarity NPD5536 Phase 2
0.675 Remote Similarity NPD651 Clinical (unspecified phase)
0.675 Remote Similarity NPD1510 Phase 2
0.6742 Remote Similarity NPD7472 Approved
0.6742 Remote Similarity NPD7074 Phase 3
0.6731 Remote Similarity NPD3027 Phase 3
0.673 Remote Similarity NPD1607 Approved
0.6727 Remote Similarity NPD6799 Approved
0.6711 Remote Similarity NPD9717 Approved
0.6705 Remote Similarity NPD6234 Discontinued
0.6703 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6689 Remote Similarity NPD9493 Approved
0.6688 Remote Similarity NPD411 Approved
0.6688 Remote Similarity NPD3764 Approved
0.6685 Remote Similarity NPD4287 Approved
0.6685 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1298 Discontinued
0.6667 Remote Similarity NPD1653 Approved
0.6648 Remote Similarity NPD5242 Approved
0.6647 Remote Similarity NPD7075 Discontinued
0.6646 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6627 Remote Similarity NPD3455 Phase 2
0.6623 Remote Similarity NPD17 Approved
0.6611 Remote Similarity NPD6797 Phase 2
0.6609 Remote Similarity NPD919 Approved
0.6608 Remote Similarity NPD37 Approved
0.6605 Remote Similarity NPD1551 Phase 2
0.6588 Remote Similarity NPD4380 Phase 2
0.6587 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6587 Remote Similarity NPD3146 Approved
0.6581 Remote Similarity NPD1203 Approved
0.6575 Remote Similarity NPD7251 Discontinued
0.657 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6564 Remote Similarity NPD7266 Discontinued
0.6562 Remote Similarity NPD1933 Approved
0.6545 Remote Similarity NPD3750 Approved
0.6538 Remote Similarity NPD7808 Phase 3
0.6529 Remote Similarity NPD3226 Approved
0.6528 Remote Similarity NPD1358 Approved
0.6524 Remote Similarity NPD1549 Phase 2
0.6516 Remote Similarity NPD1283 Approved
0.6513 Remote Similarity NPD1778 Approved
0.6506 Remote Similarity NPD2354 Approved
0.6497 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4965 Approved
0.6494 Remote Similarity NPD4967 Phase 2
0.6494 Remote Similarity NPD4966 Approved
0.6494 Remote Similarity NPD1481 Phase 2
0.6491 Remote Similarity NPD6599 Discontinued
0.6488 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6484 Remote Similarity NPD7039 Approved
0.6484 Remote Similarity NPD7038 Approved
0.6478 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6477 Remote Similarity NPD5494 Approved
0.6474 Remote Similarity NPD7819 Suspended
0.6463 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6463 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6457 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6456 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6446 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6446 Remote Similarity NPD8166 Discontinued
0.6446 Remote Similarity NPD4110 Phase 3
0.6444 Remote Similarity NPD7228 Approved
0.6442 Remote Similarity NPD2799 Discontinued
0.6441 Remote Similarity NPD2821 Approved
0.6441 Remote Similarity NPD1247 Approved
0.6437 Remote Similarity NPD5402 Approved
0.6433 Remote Similarity NPD7458 Discontinued
0.6429 Remote Similarity NPD4357 Discontinued
0.6429 Remote Similarity NPD1535 Discovery
0.6429 Remote Similarity NPD3705 Approved
0.6416 Remote Similarity NPD6801 Discontinued
0.6398 Remote Similarity NPD1613 Approved
0.6398 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6387 Remote Similarity NPD3972 Approved
0.6376 Remote Similarity NPD1241 Discontinued
0.6375 Remote Similarity NPD2313 Discontinued
0.6364 Remote Similarity NPD2344 Approved
0.6364 Remote Similarity NPD2346 Discontinued
0.6358 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6358 Remote Similarity NPD7411 Suspended
0.6358 Remote Similarity NPD6873 Phase 2
0.6348 Remote Similarity NPD8127 Discontinued
0.6348 Remote Similarity NPD7199 Phase 2
0.6347 Remote Similarity NPD6398 Clinical (unspecified phase)
0.634 Remote Similarity NPD1357 Approved
0.6335 Remote Similarity NPD259 Phase 1
0.6335 Remote Similarity NPD6233 Phase 2
0.6329 Remote Similarity NPD258 Approved
0.6329 Remote Similarity NPD257 Approved
0.6329 Remote Similarity NPD1019 Discontinued
0.6323 Remote Similarity NPD422 Phase 1
0.6323 Remote Similarity NPD1281 Approved
0.6316 Remote Similarity NPD920 Approved
0.6316 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6312 Remote Similarity NPD9718 Approved
0.6299 Remote Similarity NPD4626 Approved
0.6296 Remote Similarity NPD826 Approved
0.6296 Remote Similarity NPD1558 Phase 1
0.6296 Remote Similarity NPD825 Approved
0.6294 Remote Similarity NPD642 Clinical (unspecified phase)
0.6287 Remote Similarity NPD1243 Approved
0.6287 Remote Similarity NPD2800 Approved
0.6279 Remote Similarity NPD3687 Approved
0.6279 Remote Similarity NPD3686 Approved
0.6278 Remote Similarity NPD3926 Phase 2
0.6278 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6273 Remote Similarity NPD6798 Discontinued
0.6271 Remote Similarity NPD3749 Approved
0.6267 Remote Similarity NPD5283 Phase 1
0.6265 Remote Similarity NPD2353 Approved
0.6265 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3269 Clinical (unspecified phase)
0.6259 Remote Similarity NPD74 Approved
0.6259 Remote Similarity NPD9266 Approved
0.6258 Remote Similarity NPD3496 Discontinued
0.6258 Remote Similarity NPD6355 Discontinued
0.6258 Remote Similarity NPD555 Phase 2
0.625 Remote Similarity NPD7003 Approved
0.6243 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6242 Remote Similarity NPD3748 Approved
0.6242 Remote Similarity NPD4308 Phase 3
0.6235 Remote Similarity NPD4062 Phase 3
0.6233 Remote Similarity NPD3134 Approved
0.6222 Remote Similarity NPD4010 Discontinued
0.6222 Remote Similarity NPD5711 Approved
0.6222 Remote Similarity NPD5710 Approved
0.6221 Remote Similarity NPD5403 Approved
0.622 Remote Similarity NPD6653 Approved
0.6216 Remote Similarity NPD6559 Discontinued
0.6215 Remote Similarity NPD7768 Phase 2
0.6213 Remote Similarity NPD3887 Approved
0.6213 Remote Similarity NPD2309 Approved
0.6211 Remote Similarity NPD7095 Approved
0.6205 Remote Similarity NPD2796 Approved
0.6205 Remote Similarity NPD9570 Approved
0.6203 Remote Similarity NPD3225 Approved
0.6203 Remote Similarity NPD1876 Approved
0.6199 Remote Similarity NPD5401 Approved
0.6199 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6199 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6196 Remote Similarity NPD4060 Phase 1
0.619 Remote Similarity NPD9267 Approved
0.619 Remote Similarity NPD9263 Approved
0.619 Remote Similarity NPD9264 Approved
0.6188 Remote Similarity NPD9569 Approved
0.6178 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6176 Remote Similarity NPD643 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7440 Discontinued
0.6175 Remote Similarity NPD2163 Approved
0.6171 Remote Similarity NPD958 Approved

Structure

External Identifiers

PubChem CID   12928010
ChEMBL   CHEMBL89826
ZINC  

Physicochemical Properties

Molecular Weight:  245.95
ALogP:  0.1369
MLogP:  1.79
XLogP:  1.06
# Rotatable Bonds:  6
Polar Surface Area:  66.76
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  13

Download Data

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Biological Activities  
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