Natural Product: NPC477110

Natural Product ID:  NPC477110
Common Name:   Styelsamine A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C17H15N3O2.2C2HF3O2
Standard InCHIKey:  LJEFWYKJAFMBEW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H15N3O2.2C2HF3O2/c18-8-14(22)11-7-13(21)17-15-10(5-6-19-17)9-3-1-2-4-12(9)20-16(11)15;2*3-2(4,5)1(6)7/h1-7,14,20-22H,8,18H2;2*(H,6,7)
Canonical SMILES:  OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCC(c1cc(O)c2c3c1[nH]c1ccccc1c3ccn2)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
NPO11682 Eusynstyela latericius Species Styelidae Eukaryota PMID[19505081]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 1600 nM 19505081

  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 NPC477110 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
0.9529 High Similarity NPC477113
0.943 High Similarity NPC477111
0.8632 High Similarity NPC477112
0.8443 Intermediate Similarity NPC103687
0.8443 Intermediate Similarity NPC132631
0.839 Intermediate Similarity NPC5145
0.8377 Intermediate Similarity NPC478032
0.805 Intermediate Similarity NPC99666
0.803 Intermediate Similarity NPC192315
0.8029 Intermediate Similarity NPC18348
0.801 Intermediate Similarity NPC314940
0.801 Intermediate Similarity NPC473764
0.799 Intermediate Similarity NPC476167
0.798 Intermediate Similarity NPC77555
0.7961 Intermediate Similarity NPC470678
0.7929 Intermediate Similarity NPC314002
0.7928 Intermediate Similarity NPC24802
0.7919 Intermediate Similarity NPC220765
0.7885 Intermediate Similarity NPC470500
0.7885 Intermediate Similarity NPC475070
0.7879 Intermediate Similarity NPC204717
0.7876 Intermediate Similarity NPC252590
0.7873 Intermediate Similarity NPC476451
0.7864 Intermediate Similarity NPC249040
0.78 Intermediate Similarity NPC171171
0.7799 Intermediate Similarity NPC264166
0.7799 Intermediate Similarity NPC118832
0.7799 Intermediate Similarity NPC165349
0.7799 Intermediate Similarity NPC329708
0.7799 Intermediate Similarity NPC274291
0.7799 Intermediate Similarity NPC47059
0.7788 Intermediate Similarity NPC132642
0.7773 Intermediate Similarity NPC476157
0.7767 Intermediate Similarity NPC476161
0.7745 Intermediate Similarity NPC329541
0.7739 Intermediate Similarity NPC471891
0.7738 Intermediate Similarity NPC6215
0.7731 Intermediate Similarity NPC469727
0.7729 Intermediate Similarity NPC128823
0.7716 Intermediate Similarity NPC184964
0.77 Intermediate Similarity NPC309845
0.7677 Intermediate Similarity NPC88363
0.7673 Intermediate Similarity NPC46580
0.767 Intermediate Similarity NPC251090
0.7665 Intermediate Similarity NPC150048
0.7665 Intermediate Similarity NPC203754
0.765 Intermediate Similarity NPC476041
0.765 Intermediate Similarity NPC304926
0.7639 Intermediate Similarity NPC237740
0.7633 Intermediate Similarity NPC156704
0.7604 Intermediate Similarity NPC8022
0.7604 Intermediate Similarity NPC324203
0.7604 Intermediate Similarity NPC63338
0.7604 Intermediate Similarity NPC322976
0.7604 Intermediate Similarity NPC470799
0.76 Intermediate Similarity NPC469554
0.7598 Intermediate Similarity NPC81175
0.7581 Intermediate Similarity NPC294375
0.7581 Intermediate Similarity NPC208284
0.7577 Intermediate Similarity NPC477549
0.7565 Intermediate Similarity NPC473312
0.7559 Intermediate Similarity NPC88008
0.7555 Intermediate Similarity NPC477861
0.7526 Intermediate Similarity NPC97367
0.7524 Intermediate Similarity NPC45459
0.7524 Intermediate Similarity NPC324149
0.7524 Intermediate Similarity NPC315491
0.7523 Intermediate Similarity NPC130570
0.7512 Intermediate Similarity NPC3715
0.75 Intermediate Similarity NPC193267
0.75 Intermediate Similarity NPC232340
0.75 Intermediate Similarity NPC473185
0.75 Intermediate Similarity NPC475774
0.75 Intermediate Similarity NPC213530
0.7488 Intermediate Similarity NPC307963
0.7488 Intermediate Similarity NPC476116
0.7487 Intermediate Similarity NPC471178
0.7465 Intermediate Similarity NPC94157
0.7463 Intermediate Similarity NPC246700
0.7463 Intermediate Similarity NPC32771
0.7455 Intermediate Similarity NPC173080
0.7453 Intermediate Similarity NPC328318
0.7453 Intermediate Similarity NPC211813
0.7453 Intermediate Similarity NPC328596
0.7452 Intermediate Similarity NPC326634
0.7442 Intermediate Similarity NPC314957
0.7441 Intermediate Similarity NPC213308
0.7435 Intermediate Similarity NPC41679
0.7431 Intermediate Similarity NPC266931
0.7431 Intermediate Similarity NPC477610
0.7431 Intermediate Similarity NPC162530
0.7425 Intermediate Similarity NPC208522
0.7418 Intermediate Similarity NPC476138
0.7418 Intermediate Similarity NPC245816
0.7404 Intermediate Similarity NPC474177
0.7396 Intermediate Similarity NPC63562
0.7395 Intermediate Similarity NPC283117
0.7389 Intermediate Similarity NPC48938
0.7385 Intermediate Similarity NPC26679
0.7382 Intermediate Similarity NPC142385
0.7381 Intermediate Similarity NPC153042
0.7379 Intermediate Similarity NPC296527
0.7368 Intermediate Similarity NPC133366
0.7368 Intermediate Similarity NPC101543
0.7358 Intermediate Similarity NPC176538
0.7349 Intermediate Similarity NPC472111
0.7343 Intermediate Similarity NPC95783
0.7343 Intermediate Similarity NPC76748
0.7342 Intermediate Similarity NPC473179
0.7336 Intermediate Similarity NPC180504
0.7333 Intermediate Similarity NPC242209
0.733 Intermediate Similarity NPC314552
0.733 Intermediate Similarity NPC317030
0.7327 Intermediate Similarity NPC185782
0.7321 Intermediate Similarity NPC470501
0.732 Intermediate Similarity NPC269919
0.732 Intermediate Similarity NPC132680
0.7316 Intermediate Similarity NPC184225
0.7308 Intermediate Similarity NPC92111
0.7306 Intermediate Similarity NPC112206
0.7306 Intermediate Similarity NPC202605
0.7306 Intermediate Similarity NPC219087
0.7301 Intermediate Similarity NPC214980
0.73 Intermediate Similarity NPC259545
0.7299 Intermediate Similarity NPC90229
0.7296 Intermediate Similarity NPC59779
0.7296 Intermediate Similarity NPC124542
0.7296 Intermediate Similarity NPC471177
0.7295 Intermediate Similarity NPC128751
0.7295 Intermediate Similarity NPC242928
0.7293 Intermediate Similarity NPC49547
0.7286 Intermediate Similarity NPC126481
0.7286 Intermediate Similarity NPC256828
0.7285 Intermediate Similarity NPC142901
0.7285 Intermediate Similarity NPC469928
0.7282 Intermediate Similarity NPC474707
0.7277 Intermediate Similarity NPC96890
0.7277 Intermediate Similarity NPC470502
0.7277 Intermediate Similarity NPC329793
0.7277 Intermediate Similarity NPC315957
0.7273 Intermediate Similarity NPC295228
0.7269 Intermediate Similarity NPC317373
0.726 Intermediate Similarity NPC469497
0.726 Intermediate Similarity NPC106833
0.7259 Intermediate Similarity NPC102423
0.7256 Intermediate Similarity NPC476098
0.7246 Intermediate Similarity NPC204565
0.7244 Intermediate Similarity NPC162748
0.7241 Intermediate Similarity NPC473183
0.7241 Intermediate Similarity NPC42979
0.724 Intermediate Similarity NPC118228
0.7237 Intermediate Similarity NPC253580
0.7237 Intermediate Similarity NPC314954
0.7233 Intermediate Similarity NPC94943
0.7233 Intermediate Similarity NPC42591
0.723 Intermediate Similarity NPC287437
0.7228 Intermediate Similarity NPC224764
0.7227 Intermediate Similarity NPC316981
0.7225 Intermediate Similarity NPC470018
0.7222 Intermediate Similarity NPC327592
0.7222 Intermediate Similarity NPC285558
0.722 Intermediate Similarity NPC212535
0.7215 Intermediate Similarity NPC123976
0.7215 Intermediate Similarity NPC11464
0.7215 Intermediate Similarity NPC167860
0.7212 Intermediate Similarity NPC65215
0.7212 Intermediate Similarity NPC173028
0.7212 Intermediate Similarity NPC470503
0.7204 Intermediate Similarity NPC276517
0.7202 Intermediate Similarity NPC475910
0.7202 Intermediate Similarity NPC171787
0.7198 Intermediate Similarity NPC314573
0.7196 Intermediate Similarity NPC19872
0.7195 Intermediate Similarity NPC471080
0.7195 Intermediate Similarity NPC469592
0.7193 Intermediate Similarity NPC74575
0.7193 Intermediate Similarity NPC470126
0.7191 Intermediate Similarity NPC72905
0.7184 Intermediate Similarity NPC190007
0.7176 Intermediate Similarity NPC223427
0.7175 Intermediate Similarity NPC293151
0.7174 Intermediate Similarity NPC474701
0.7172 Intermediate Similarity NPC263439
0.7171 Intermediate Similarity NPC233936
0.7171 Intermediate Similarity NPC314394
0.717 Intermediate Similarity NPC222018
0.7169 Intermediate Similarity NPC209769
0.7168 Intermediate Similarity NPC280272
0.7168 Intermediate Similarity NPC216612
0.7157 Intermediate Similarity NPC131718
0.7156 Intermediate Similarity NPC276657
0.7156 Intermediate Similarity NPC193777
0.7155 Intermediate Similarity NPC473184
0.715 Intermediate Similarity NPC4071
0.715 Intermediate Similarity NPC476578
0.715 Intermediate Similarity NPC476582
0.715 Intermediate Similarity NPC44161
0.7149 Intermediate Similarity NPC24370
0.7149 Intermediate Similarity NPC319232
0.7143 Intermediate Similarity NPC207686

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477110 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
0.8191 Intermediate Similarity NPD9695 Approved
0.8086 Intermediate Similarity NPD5939 Approved
0.8086 Intermediate Similarity NPD5936 Approved
0.8079 Intermediate Similarity NPD2177 Approved
0.8079 Intermediate Similarity NPD2176 Approved
0.8079 Intermediate Similarity NPD2175 Phase 3
0.8028 Intermediate Similarity NPD8109 Clinical (unspecified phase)
0.801 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7981 Intermediate Similarity NPD6290 Phase 2
0.7877 Intermediate Similarity NPD3330 Phase 1
0.783 Intermediate Similarity NPD4502 Phase 2
0.7799 Intermediate Similarity NPD4035 Approved
0.7799 Intermediate Similarity NPD4037 Approved
0.7799 Intermediate Similarity NPD4034 Approved
0.7799 Intermediate Similarity NPD4033 Approved
0.7799 Intermediate Similarity NPD4038 Approved
0.7799 Intermediate Similarity NPD31 Approved
0.7799 Intermediate Similarity NPD32 Approved
0.7799 Intermediate Similarity NPD4039 Approved
0.7799 Intermediate Similarity NPD4122 Approved
0.7799 Intermediate Similarity NPD4036 Approved
0.7795 Intermediate Similarity NPD9690 Approved
0.7696 Intermediate Similarity NPD112 Approved
0.7696 Intermediate Similarity NPD9705 Discontinued
0.7647 Intermediate Similarity NPD7586 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD3930 Clinical (unspecified phase)
0.7633 Intermediate Similarity NPD7948 Phase 1
0.7626 Intermediate Similarity NPD6159 Phase 2
0.7613 Intermediate Similarity NPD7603 Discontinued
0.761 Intermediate Similarity NPD3404 Approved
0.7604 Intermediate Similarity NPD9398 Clinical (unspecified phase)
0.7604 Intermediate Similarity NPD5612 Discontinued
0.7594 Intermediate Similarity NPD3932 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD2382 Approved
0.7576 Intermediate Similarity NPD2381 Approved
0.7576 Intermediate Similarity NPD2380 Approved
0.7536 Intermediate Similarity NPD3928 Approved
0.7536 Intermediate Similarity NPD3931 Approved
0.7524 Intermediate Similarity NPD484 Approved
0.7523 Intermediate Similarity NPD6803 Clinical (unspecified phase)
0.7512 Intermediate Similarity NPD2616 Phase 3
0.7512 Intermediate Similarity NPD2615 Phase 3
0.7511 Intermediate Similarity NPD7726 Phase 1
0.7489 Intermediate Similarity NPD6494 Phase 2
0.7488 Intermediate Similarity NPD1038 Approved
0.7475 Intermediate Similarity NPD5522 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD3986 Discontinued
0.7443 Intermediate Similarity NPD7112 Discontinued
0.744 Intermediate Similarity NPD6569 Phase 2
0.7412 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD3082 Discontinued
0.7402 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD7222 Phase 2
0.7383 Intermediate Similarity NPD4795 Phase 2
0.7376 Intermediate Similarity NPD4429 Discontinued
0.7373 Intermediate Similarity NPD3809 Discontinued
0.7371 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD424 Approved
0.736 Intermediate Similarity NPD425 Approved
0.7359 Intermediate Similarity NPD6750 Phase 2
0.7357 Intermediate Similarity NPD5022 Discontinued
0.735 Intermediate Similarity NPD5065 Approved
0.7346 Intermediate Similarity NPD7889 Clinical (unspecified phase)
0.733 Intermediate Similarity NPD5164 Discontinued
0.7321 Intermediate Similarity NPD1304 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD9383 Approved
0.732 Intermediate Similarity NPD9382 Approved
0.7277 Intermediate Similarity NPD1740 Approved
0.7277 Intermediate Similarity NPD1739 Approved
0.7273 Intermediate Similarity NPD9689 Approved
0.7268 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD7558 Phase 2
0.7252 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD3477 Phase 2
0.7251 Intermediate Similarity NPD3478 Clinical (unspecified phase)
0.7243 Intermediate Similarity NPD4511 Phase 1
0.7238 Intermediate Similarity NPD5428 Discontinued
0.7237 Intermediate Similarity NPD5559 Phase 2
0.7236 Intermediate Similarity NPD5862 Discovery
0.7234 Intermediate Similarity NPD7067 Approved
0.7234 Intermediate Similarity NPD7068 Approved
0.723 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD5999 Phase 2
0.7217 Intermediate Similarity NPD1229 Phase 2
0.7215 Intermediate Similarity NPD8321 Discontinued
0.7209 Intermediate Similarity NPD6132 Phase 1
0.7202 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD5255 Approved
0.7188 Intermediate Similarity NPD3402 Phase 1
0.7183 Intermediate Similarity NPD2727 Phase 2
0.7182 Intermediate Similarity NPD6220 Phase 3
0.7177 Intermediate Similarity NPD8063 Discontinued
0.7176 Intermediate Similarity NPD4886 Phase 2
0.7172 Intermediate Similarity NPD862 Approved
0.7172 Intermediate Similarity NPD863 Approved
0.7172 Intermediate Similarity NPD861 Approved
0.7168 Intermediate Similarity NPD1856 Discontinued
0.7163 Intermediate Similarity NPD2383 Phase 1
0.7162 Intermediate Similarity NPD6140 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD7453 Approved
0.7156 Intermediate Similarity NPD7452 Approved
0.715 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7149 Intermediate Similarity NPD8244 Phase 2
0.7143 Intermediate Similarity NPD4699 Discontinued
0.7137 Intermediate Similarity NPD7729 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD926 Approved
0.7136 Intermediate Similarity NPD925 Approved
0.713 Intermediate Similarity NPD5669 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD5644 Phase 1
0.7104 Intermediate Similarity NPD5067 Phase 2
0.7104 Intermediate Similarity NPD5066 Phase 2
0.7093 Intermediate Similarity NPD1954 Phase 1
0.7078 Intermediate Similarity NPD5911 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD1392 Approved
0.7075 Intermediate Similarity NPD802 Phase 2
0.707 Intermediate Similarity NPD9687 Approved
0.707 Intermediate Similarity NPD3825 Phase 3
0.707 Intermediate Similarity NPD9688 Approved
0.7067 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD2781 Approved
0.7059 Intermediate Similarity NPD5100 Phase 3
0.705 Intermediate Similarity NPD2782 Approved
0.705 Intermediate Similarity NPD2780 Approved
0.7048 Intermediate Similarity NPD9714 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD4999 Phase 3
0.7042 Intermediate Similarity NPD4998 Phase 3
0.7033 Intermediate Similarity NPD4919 Phase 3
0.7033 Intermediate Similarity NPD4920 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD4921 Phase 3
0.7032 Intermediate Similarity NPD5530 Phase 1
0.7032 Intermediate Similarity NPD3003 Approved
0.703 Intermediate Similarity NPD1326 Approved
0.703 Intermediate Similarity NPD1325 Approved
0.7028 Intermediate Similarity NPD3921 Approved
0.7028 Intermediate Similarity NPD3922 Approved
0.7028 Intermediate Similarity NPD3924 Approved
0.7028 Intermediate Similarity NPD3923 Approved
0.7027 Intermediate Similarity NPD4131 Phase 3
0.7024 Intermediate Similarity NPD5751 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD4945 Discontinued
0.7018 Intermediate Similarity NPD4044 Discontinued
0.7014 Intermediate Similarity NPD1213 Phase 3
0.7014 Intermediate Similarity NPD2125 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD6961 Discontinued
0.7005 Intermediate Similarity NPD7414 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7676 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7674 Phase 3
0.7 Intermediate Similarity NPD7675 Phase 3
0.7 Intermediate Similarity NPD7426 Phase 1
0.7 Intermediate Similarity NPD7051 Phase 3
0.7 Intermediate Similarity NPD7050 Clinical (unspecified phase)
0.6995 Remote Similarity NPD2123 Phase 3
0.6991 Remote Similarity NPD8396 Approved
0.6991 Remote Similarity NPD8395 Approved
0.6986 Remote Similarity NPD2762 Phase 2
0.6986 Remote Similarity NPD5901 Discontinued
0.6983 Remote Similarity NPD6969 Phase 2
0.6983 Remote Similarity NPD6968 Phase 2
0.698 Remote Similarity NPD8091 Phase 3
0.6979 Remote Similarity NPD4454 Phase 2
0.6978 Remote Similarity NPD6147 Clinical (unspecified phase)
0.6977 Remote Similarity NPD2952 Discontinued
0.697 Remote Similarity NPD4845 Discontinued
0.6968 Remote Similarity NPD5658 Approved
0.6968 Remote Similarity NPD2916 Discontinued
0.6968 Remote Similarity NPD5863 Clinical (unspecified phase)
0.6964 Remote Similarity NPD5945 Phase 1
0.6964 Remote Similarity NPD5944 Phase 1
0.6963 Remote Similarity NPD3324 Clinical (unspecified phase)
0.6963 Remote Similarity NPD6861 Clinical (unspecified phase)
0.6963 Remote Similarity NPD6491 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5497 Clinical (unspecified phase)
0.6955 Remote Similarity NPD7859 Phase 2
0.6952 Remote Similarity NPD5256 Discontinued
0.695 Remote Similarity NPD1684 Approved
0.695 Remote Similarity NPD1685 Approved
0.6947 Remote Similarity NPD7423 Phase 2
0.6946 Remote Similarity NPD7413 Phase 3
0.6939 Remote Similarity NPD2882 Phase 1
0.6939 Remote Similarity NPD6476 Clinical (unspecified phase)
0.6939 Remote Similarity NPD6158 Phase 2
0.6937 Remote Similarity NPD4437 Phase 3
0.693 Remote Similarity NPD6242 Discontinued
0.6923 Remote Similarity NPD4203 Approved
0.6923 Remote Similarity NPD4204 Approved
0.692 Remote Similarity NPD7069 Discontinued
0.692 Remote Similarity NPD3815 Phase 1
0.692 Remote Similarity NPD3816 Phase 1
0.6919 Remote Similarity NPD4951 Discontinued
0.6919 Remote Similarity NPD1034 Phase 3
0.6919 Remote Similarity NPD1033 Clinical (unspecified phase)
0.6917 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6906 Remote Similarity NPD3014 Clinical (unspecified phase)
0.6906 Remote Similarity NPD3013 Phase 3
0.6897 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6897 Remote Similarity NPD8430 Approved
0.6897 Remote Similarity NPD6977 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5069 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6978 Phase 2
0.6895 Remote Similarity NPD6975 Discontinued

Structure

External Identifiers

PubChem CID   10481817;10506175
ChEMBL   CHEMBL550597
ZINC  

Physicochemical Properties

Molecular Weight:  293.12
ALogP:  -2.1297
MLogP:  2.78
XLogP:  1.595
# Rotatable Bonds:  5
Polar Surface Area:  91.4
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  22

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