Natural Product: NPC473493

Natural Product ID:  NPC473493
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C37H40N4O7
Standard InCHIKey:  CCVDEFXTCMRJQH-KOENCZKBSA-N
Standard InCHI:  InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,41H,1,11-13H2,2-9H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33-32+,34-32+/t19-,23-/m0/s1
Canonical SMILES:  COC(=O)C(=O)/C/1=C2/N=C([C@H]([C@@H]2CCC(=O)OC)C)/C=c/2[nH]/c(=CC3=N/C(=Cc4[nH]c1c(C(=O)OC)c4C)/C(=C3C)CC)/c(c2C)C=C
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
NPO8063 Clerodendrum calamitosum Species Lamiaceae Eukaryota PMID[11473423]
NPO14864 Clerodendrum cyrtophyllum Species Lamiaceae Eukaryota PMID[11473423]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens ED50 = 0.2 ug/ml 19966789
NPT309 Cell Line 1A9 Homo sapiens ED50 = 0.2 ug/ml 11000039
NPT81 Cell Line A549 Homo sapiens ED50 = 0.49 ug/ml 17346076
NPT2 Others Unspecified ED50 = 0.55 ug/ml 17346076
NPT180 Cell Line HCT-8 Homo sapiens ED50 = 0.79 ug/ml 19331379
NPT83 Cell Line MCF7 Homo sapiens ED50 = 0.73 ug/ml 19496609
NPT916 Cell Line SK-MEL Homo sapiens ED50 = 1.1 ug/ml PubChem BioAssay data set

  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 NPC473493 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
0.9843 High Similarity NPC85702
0.8832 High Similarity NPC257175
0.872 High Similarity NPC475619
0.8708 High Similarity NPC268676
0.8708 High Similarity NPC27324
0.87 High Similarity NPC187255
0.8615 High Similarity NPC195457
0.7629 Intermediate Similarity NPC287795
0.7628 Intermediate Similarity NPC36405
0.7571 Intermediate Similarity NPC132539
0.7562 Intermediate Similarity NPC160381
0.7368 Intermediate Similarity NPC67288
0.7343 Intermediate Similarity NPC269886
0.7343 Intermediate Similarity NPC472210
0.7343 Intermediate Similarity NPC247735
0.7343 Intermediate Similarity NPC81802
0.7343 Intermediate Similarity NPC472295
0.733 Intermediate Similarity NPC138370
0.7323 Intermediate Similarity NPC191310
0.7273 Intermediate Similarity NPC312645
0.7273 Intermediate Similarity NPC472293
0.726 Intermediate Similarity NPC474412
0.7215 Intermediate Similarity NPC89508
0.7212 Intermediate Similarity NPC67551
0.7212 Intermediate Similarity NPC472292
0.7202 Intermediate Similarity NPC82370
0.7193 Intermediate Similarity NPC267853
0.7186 Intermediate Similarity NPC15801
0.717 Intermediate Similarity NPC472297
0.717 Intermediate Similarity NPC472296
0.717 Intermediate Similarity NPC74413
0.7164 Intermediate Similarity NPC84347
0.7162 Intermediate Similarity NPC244897
0.715 Intermediate Similarity NPC260900
0.7143 Intermediate Similarity NPC26491
0.713 Intermediate Similarity NPC300156
0.7121 Intermediate Similarity NPC326479
0.711 Intermediate Similarity NPC469743
0.7104 Intermediate Similarity NPC477979
0.71 Intermediate Similarity NPC316411
0.7097 Intermediate Similarity NPC315545
0.7097 Intermediate Similarity NPC4687
0.7097 Intermediate Similarity NPC314297
0.7095 Intermediate Similarity NPC478083
0.7085 Intermediate Similarity NPC46359
0.7067 Intermediate Similarity NPC221873
0.7064 Intermediate Similarity NPC39679
0.7061 Intermediate Similarity NPC478078
0.7056 Intermediate Similarity NPC214428
0.7051 Intermediate Similarity NPC313345
0.7051 Intermediate Similarity NPC313796
0.7051 Intermediate Similarity NPC314855
0.7051 Intermediate Similarity NPC315638
0.7048 Intermediate Similarity NPC55493
0.7046 Intermediate Similarity NPC178858
0.7037 Intermediate Similarity NPC165599
0.7037 Intermediate Similarity NPC134848
0.7018 Intermediate Similarity NPC244741
0.7014 Intermediate Similarity NPC192306
0.7004 Intermediate Similarity NPC229893
0.7 Intermediate Similarity NPC314834
0.6995 Remote Similarity NPC141454
0.699 Remote Similarity NPC117027
0.6987 Remote Similarity NPC192712
0.6986 Remote Similarity NPC266249
0.6982 Remote Similarity NPC472291
0.6981 Remote Similarity NPC19692
0.6981 Remote Similarity NPC220151
0.6972 Remote Similarity NPC277350
0.697 Remote Similarity NPC315062
0.6968 Remote Similarity NPC87413
0.6964 Remote Similarity NPC169402
0.6964 Remote Similarity NPC249428
0.6963 Remote Similarity NPC131887
0.6958 Remote Similarity NPC165964
0.6957 Remote Similarity NPC33949
0.6947 Remote Similarity NPC276657
0.6942 Remote Similarity NPC329982
0.6941 Remote Similarity NPC243850
0.6937 Remote Similarity NPC118940
0.6937 Remote Similarity NPC12344
0.6935 Remote Similarity NPC8104
0.6934 Remote Similarity NPC267343
0.6927 Remote Similarity NPC314648
0.6923 Remote Similarity NPC282103
0.6923 Remote Similarity NPC123839
0.6916 Remote Similarity NPC2395
0.6916 Remote Similarity NPC227582
0.691 Remote Similarity NPC70155
0.6906 Remote Similarity NPC31700
0.6905 Remote Similarity NPC473666
0.6903 Remote Similarity NPC74360
0.69 Remote Similarity NPC476818
0.69 Remote Similarity NPC235885
0.6898 Remote Similarity NPC252338
0.6895 Remote Similarity NPC313280
0.6895 Remote Similarity NPC45190
0.6895 Remote Similarity NPC82053
0.6884 Remote Similarity NPC214106
0.6883 Remote Similarity NPC311906
0.6875 Remote Similarity NPC116238
0.6872 Remote Similarity NPC154339
0.6872 Remote Similarity NPC329858
0.6872 Remote Similarity NPC314333
0.6869 Remote Similarity NPC79356
0.6869 Remote Similarity NPC102592
0.6864 Remote Similarity NPC249583
0.6864 Remote Similarity NPC101350
0.6864 Remote Similarity NPC321428
0.6862 Remote Similarity NPC81939
0.6858 Remote Similarity NPC96321
0.6857 Remote Similarity NPC278434
0.6852 Remote Similarity NPC241024
0.6851 Remote Similarity NPC473187
0.6844 Remote Similarity NPC152768
0.6844 Remote Similarity NPC148183
0.6844 Remote Similarity NPC3207
0.6842 Remote Similarity NPC280799
0.6835 Remote Similarity NPC137589
0.6833 Remote Similarity NPC475666
0.683 Remote Similarity NPC39500
0.6825 Remote Similarity NPC111602
0.6825 Remote Similarity NPC102338
0.6825 Remote Similarity NPC63199
0.6825 Remote Similarity NPC196251
0.6822 Remote Similarity NPC474121
0.6822 Remote Similarity NPC235685
0.6814 Remote Similarity NPC472285
0.681 Remote Similarity NPC194740
0.6807 Remote Similarity NPC477066
0.6805 Remote Similarity NPC17437
0.6802 Remote Similarity NPC472070
0.68 Remote Similarity NPC118228
0.6798 Remote Similarity NPC174760
0.6792 Remote Similarity NPC469489
0.6791 Remote Similarity NPC245916
0.6789 Remote Similarity NPC471944
0.6787 Remote Similarity NPC477065
0.6787 Remote Similarity NPC152620
0.6784 Remote Similarity NPC264285
0.6784 Remote Similarity NPC473041
0.6778 Remote Similarity NPC473540
0.6778 Remote Similarity NPC478081
0.6778 Remote Similarity NPC478082
0.6778 Remote Similarity NPC477067
0.6776 Remote Similarity NPC304203
0.677 Remote Similarity NPC74969
0.677 Remote Similarity NPC132211
0.6762 Remote Similarity NPC473189
0.6758 Remote Similarity NPC474116
0.6758 Remote Similarity NPC162730
0.6751 Remote Similarity NPC104712
0.6749 Remote Similarity NPC470894
0.6743 Remote Similarity NPC294909
0.6743 Remote Similarity NPC312870
0.6743 Remote Similarity NPC254240
0.6743 Remote Similarity NPC199851
0.6743 Remote Similarity NPC128265
0.6739 Remote Similarity NPC16352
0.6739 Remote Similarity NPC144452
0.6726 Remote Similarity NPC271862
0.6714 Remote Similarity NPC472112
0.6711 Remote Similarity NPC184408
0.6711 Remote Similarity NPC310211
0.6711 Remote Similarity NPC219087
0.6711 Remote Similarity NPC308137
0.6711 Remote Similarity NPC318299
0.671 Remote Similarity NPC51388
0.671 Remote Similarity NPC122436
0.6709 Remote Similarity NPC57453
0.6698 Remote Similarity NPC473177
0.6697 Remote Similarity NPC103361
0.6697 Remote Similarity NPC123395
0.6696 Remote Similarity NPC207531
0.6696 Remote Similarity NPC469928
0.6696 Remote Similarity NPC471304
0.6683 Remote Similarity NPC55772
0.6682 Remote Similarity NPC476073
0.6682 Remote Similarity NPC193761
0.6682 Remote Similarity NPC470190
0.6682 Remote Similarity NPC472069
0.6682 Remote Similarity NPC472062
0.6682 Remote Similarity NPC258062
0.6682 Remote Similarity NPC472063
0.6682 Remote Similarity NPC143977
0.6681 Remote Similarity NPC317752
0.6681 Remote Similarity NPC288987
0.6681 Remote Similarity NPC21638
0.6681 Remote Similarity NPC260434
0.668 Remote Similarity NPC53534
0.6667 Remote Similarity NPC135950
0.6667 Remote Similarity NPC39370
0.6667 Remote Similarity NPC472064
0.6667 Remote Similarity NPC276517
0.6667 Remote Similarity NPC274640
0.6653 Remote Similarity NPC474192
0.6653 Remote Similarity NPC14812
0.6653 Remote Similarity NPC475720
0.6653 Remote Similarity NPC132329
0.6653 Remote Similarity NPC473186

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473493 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
0.9141 High Similarity NPD8160 Phase 2
0.8706 High Similarity NPD8096 Phase 3
0.8706 High Similarity NPD8097 Phase 3
0.8465 Intermediate Similarity NPD7941 Phase 3
0.845 Intermediate Similarity NPD56 Approved
0.845 Intermediate Similarity NPD8283 Approved
0.845 Intermediate Similarity NPD8282 Approved
0.8426 Intermediate Similarity NPD7946 Pre-registration
0.8358 Intermediate Similarity NPD8098 Approved
0.7971 Intermediate Similarity NPD8399 Phase 1
0.7971 Intermediate Similarity NPD8423 Phase 2
0.7927 Intermediate Similarity NPD7865 Approved
0.7512 Intermediate Similarity NPD4506 Discontinued
0.7387 Intermediate Similarity NPD7869 Discontinued
0.7383 Intermediate Similarity NPD2510 Approved
0.7383 Intermediate Similarity NPD2509 Approved
0.7364 Intermediate Similarity NPD6770 Approved
0.7347 Intermediate Similarity NPD2844 Phase 3
0.7296 Intermediate Similarity NPD7863 Approved
0.7296 Intermediate Similarity NPD7864 Approved
0.7259 Intermediate Similarity NPD7866 Approved
0.7243 Intermediate Similarity NPD3947 Discontinued
0.7204 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD6657 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD5003 Discontinued
0.7116 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD8395 Approved
0.7089 Intermediate Similarity NPD8396 Approved
0.7074 Intermediate Similarity NPD4952 Phase 3
0.7072 Intermediate Similarity NPD3389 Approved
0.7072 Intermediate Similarity NPD3393 Approved
0.7072 Intermediate Similarity NPD3394 Approved
0.7045 Intermediate Similarity NPD7470 Discontinued
0.7009 Intermediate Similarity NPD7878 Phase 2
0.6983 Remote Similarity NPD4373 Phase 2
0.6972 Remote Similarity NPD8403 Phase 1
0.697 Remote Similarity NPD7688 Phase 1
0.6959 Remote Similarity NPD7882 Clinical (unspecified phase)
0.6881 Remote Similarity NPD6176 Phase 1
0.6872 Remote Similarity NPD2565 Phase 2
0.6872 Remote Similarity NPD4499 Approved
0.6872 Remote Similarity NPD2564 Approved
0.6867 Remote Similarity NPD6263 Clinical (unspecified phase)
0.684 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6805 Remote Similarity NPD8358 Approved
0.6777 Remote Similarity NPD4948 Discontinued
0.6773 Remote Similarity NPD5901 Discontinued
0.6773 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6767 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6743 Remote Similarity NPD4501 Approved
0.6743 Remote Similarity NPD4500 Approved
0.6742 Remote Similarity NPD7001 Phase 3
0.6741 Remote Similarity NPD5475 Discontinued
0.6739 Remote Similarity NPD6995 Phase 1
0.6731 Remote Similarity NPD8464 Clinical (unspecified phase)
0.6716 Remote Similarity NPD1575 Approved
0.6716 Remote Similarity NPD1573 Approved
0.6711 Remote Similarity NPD5632 Approved
0.6697 Remote Similarity NPD5426 Phase 3
0.6697 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6999 Discontinued
0.6681 Remote Similarity NPD6962 Phase 2
0.6667 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6652 Remote Similarity NPD1996 Discontinued
0.6652 Remote Similarity NPD6242 Discontinued
0.6625 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6608 Remote Similarity NPD3794 Approved
0.6608 Remote Similarity NPD3795 Approved
0.6607 Remote Similarity NPD7665 Phase 2
0.6607 Remote Similarity NPD7666 Phase 3
0.6603 Remote Similarity NPD8304 Clinical (unspecified phase)
0.6593 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6592 Remote Similarity NPD3507 Phase 2
0.6584 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6579 Remote Similarity NPD3757 Clinical (unspecified phase)
0.6579 Remote Similarity NPD5293 Phase 2
0.6579 Remote Similarity NPD3257 Approved
0.6577 Remote Similarity NPD2920 Discontinued
0.6575 Remote Similarity NPD7777 Approved
0.6575 Remote Similarity NPD7778 Approved
0.6575 Remote Similarity NPD53 Approved
0.6569 Remote Similarity NPD3006 Discontinued
0.6568 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6566 Remote Similarity NPD3835 Phase 3
0.6566 Remote Similarity NPD3833 Phase 3
0.6564 Remote Similarity NPD4852 Phase 2
0.6557 Remote Similarity NPD2096 Phase 2
0.6557 Remote Similarity NPD2091 Phase 2
0.6553 Remote Similarity NPD4328 Approved
0.655 Remote Similarity NPD6733 Discontinued
0.6547 Remote Similarity NPD2721 Clinical (unspecified phase)
0.6547 Remote Similarity NPD6987 Phase 1
0.654 Remote Similarity NPD3178 Discontinued
0.6537 Remote Similarity NPD3258 Approved
0.6535 Remote Similarity NPD1630 Approved
0.6525 Remote Similarity NPD8467 Approved
0.6525 Remote Similarity NPD8429 Approved
0.6525 Remote Similarity NPD8466 Approved
0.6525 Remote Similarity NPD8427 Approved
0.6525 Remote Similarity NPD8428 Approved
0.6525 Remote Similarity NPD8465 Approved
0.6518 Remote Similarity NPD2715 Clinical (unspecified phase)
0.6509 Remote Similarity NPD2095 Phase 2
0.6509 Remote Similarity NPD2092 Phase 2
0.6509 Remote Similarity NPD2094 Phase 2
0.6507 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4429 Discontinued
0.6491 Remote Similarity NPD7605 Discovery
0.6484 Remote Similarity NPD8364 Approved
0.6484 Remote Similarity NPD8363 Approved
0.6483 Remote Similarity NPD3259 Approved
0.6478 Remote Similarity NPD5482 Discontinued
0.6476 Remote Similarity NPD6642 Approved
0.6476 Remote Similarity NPD6641 Approved
0.6473 Remote Similarity NPD6323 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7621 Clinical (unspecified phase)
0.6459 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6447 Remote Similarity NPD5416 Discontinued
0.6447 Remote Similarity NPD8013 Clinical (unspecified phase)
0.6439 Remote Similarity NPD5138 Approved
0.6439 Remote Similarity NPD5140 Approved
0.6439 Remote Similarity NPD1631 Approved
0.6435 Remote Similarity NPD1534 Approved
0.6434 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6432 Remote Similarity NPD2737 Clinical (unspecified phase)
0.6432 Remote Similarity NPD5596 Phase 2
0.6429 Remote Similarity NPD5479 Discontinued
0.6429 Remote Similarity NPD3004 Clinical (unspecified phase)
0.6426 Remote Similarity NPD8459 Approved
0.6426 Remote Similarity NPD8460 Approved
0.6426 Remote Similarity NPD8426 Approved
0.6426 Remote Similarity NPD8425 Approved
0.6415 Remote Similarity NPD1643 Phase 3
0.6414 Remote Similarity NPD7994 Phase 2
0.6414 Remote Similarity NPD6164 Phase 2
0.6414 Remote Similarity NPD6165 Phase 2
0.6405 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6404 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6403 Remote Similarity NPD7708 Approved
0.6397 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6395 Remote Similarity NPD7404 Approved
0.6376 Remote Similarity NPD5913 Phase 3
0.6376 Remote Similarity NPD7070 Clinical (unspecified phase)
0.6376 Remote Similarity NPD5912 Clinical (unspecified phase)
0.6375 Remote Similarity NPD4885 Approved
0.6372 Remote Similarity NPD7010 Phase 3
0.6372 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6368 Remote Similarity NPD4600 Approved
0.6368 Remote Similarity NPD4601 Approved
0.6368 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6368 Remote Similarity NPD3280 Approved
0.6368 Remote Similarity NPD5398 Clinical (unspecified phase)
0.6367 Remote Similarity NPD7803 Approved
0.6355 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6351 Remote Similarity NPD749 Clinical (unspecified phase)
0.6332 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6332 Remote Similarity NPD648 Clinical (unspecified phase)
0.6329 Remote Similarity NPD3925 Approved
0.632 Remote Similarity NPD7571 Clinical (unspecified phase)
0.6314 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6307 Remote Similarity NPD3746 Discontinued
0.6303 Remote Similarity NPD1586 Approved
0.6303 Remote Similarity NPD7711 Discontinued
0.6303 Remote Similarity NPD482 Approved
0.6296 Remote Similarity NPD5891 Approved
0.6295 Remote Similarity NPD484 Approved
0.6294 Remote Similarity NPD1592 Phase 3
0.6293 Remote Similarity NPD2214 Approved
0.6293 Remote Similarity NPD8112 Clinical (unspecified phase)
0.6293 Remote Similarity NPD2213 Approved
0.629 Remote Similarity NPD5975 Clinical (unspecified phase)
0.6288 Remote Similarity NPD6529 Discontinued
0.6283 Remote Similarity NPD8072 Approved
0.6281 Remote Similarity NPD7791 Approved
0.6281 Remote Similarity NPD7952 Approved
0.6281 Remote Similarity NPD7951 Approved
0.6281 Remote Similarity NPD7789 Approved
0.6281 Remote Similarity NPD7953 Approved
0.6281 Remote Similarity NPD7790 Approved
0.6281 Remote Similarity NPD7950 Approved
0.6277 Remote Similarity NPD5866 Approved
0.6275 Remote Similarity NPD6531 Approved
0.6275 Remote Similarity NPD6530 Approved
0.6275 Remote Similarity NPD276 Clinical (unspecified phase)
0.6273 Remote Similarity NPD6665 Discontinued
0.6272 Remote Similarity NPD8322 Phase 2
0.627 Remote Similarity NPD8463 Approved
0.6262 Remote Similarity NPD5473 Discontinued
0.626 Remote Similarity NPD6790 Phase 1
0.6256 Remote Similarity NPD3946 Clinical (unspecified phase)
0.625 Remote Similarity NPD3436 Approved
0.625 Remote Similarity NPD4118 Clinical (unspecified phase)
0.6245 Remote Similarity NPD7947 Clinical (unspecified phase)
0.624 Remote Similarity NPD7398 Approved
0.624 Remote Similarity NPD3960 Clinical (unspecified phase)
0.624 Remote Similarity NPD7397 Approved
0.6239 Remote Similarity NPD8073 Approved
0.6235 Remote Similarity NPD7955 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL443682
ZINC  

Physicochemical Properties

Molecular Weight:  652.29
ALogP:  2.0637
MLogP:  4.32
XLogP:  6.007
# Rotatable Bonds:  19
Polar Surface Area:  153.33
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  48

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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