Natural Product: NPC142042

Natural Product ID:  NPC142042
Common Name:   [(3Z)-3-(Chloromethylidene)-1-Benzoxepin-7-Yl]Methanol
IUPAC Name:   [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol
Synonyms:  
Molecular Formula:   C12H11ClO2
Standard InCHIKey:  VKTZUNYCRLMMMT-POHAHGRESA-N
Standard InCHI:  InChI=1S/C12H11ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-6,14H,7-8H2/b10-6-
Canonical SMILES:  Cl/C=C/1COc2c(C=C1)cc(cc2)CO
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
NPO4727 Paraburkholderia rhizoxinica Species Burkholderiaceae Bacteria UNPD*
NPO13186 Bonannia graeca NA Euphorbiaceae Eukaryota UNPD*
NPO2460 Gentiana schistocalyx Species Gentianaceae Eukaryota UNPD*
NPO13592 Arundo conspicua Species Poaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3628 Organism Rhodotorula glutinis Rhodotorula glutinis Activity = 5.5 % 11975500
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Activity = 89 % 11975500
NPT3628 Organism Rhodotorula glutinis Rhodotorula glutinis Activity < 1 % 11975500
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Activity = 1 % 11975500

  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 NPC142042 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
0.9027 High Similarity NPC161696
0.8899 High Similarity NPC8302
0.8545 High Similarity NPC305205
0.8504 High Similarity NPC66158
0.8304 Intermediate Similarity NPC38079
0.8304 Intermediate Similarity NPC108875
0.8291 Intermediate Similarity NPC301735
0.8288 Intermediate Similarity NPC51633
0.8246 Intermediate Similarity NPC251306
0.823 Intermediate Similarity NPC470393
0.822 Intermediate Similarity NPC235250
0.8214 Intermediate Similarity NPC192596
0.8211 Intermediate Similarity NPC150026
0.816 Intermediate Similarity NPC81641
0.8115 Intermediate Similarity NPC93398
0.8115 Intermediate Similarity NPC8283
0.8115 Intermediate Similarity NPC258979
0.8108 Intermediate Similarity NPC100870
0.8099 Intermediate Similarity NPC74821
0.8095 Intermediate Similarity NPC276212
0.8087 Intermediate Similarity NPC194034
0.808 Intermediate Similarity NPC159132
0.808 Intermediate Similarity NPC134195
0.808 Intermediate Similarity NPC246648
0.808 Intermediate Similarity NPC197351
0.808 Intermediate Similarity NPC86502
0.808 Intermediate Similarity NPC106914
0.8051 Intermediate Similarity NPC115379
0.8033 Intermediate Similarity NPC295259
0.8016 Intermediate Similarity NPC103420
0.8016 Intermediate Similarity NPC285040
0.8016 Intermediate Similarity NPC102540
0.8016 Intermediate Similarity NPC188022
0.8016 Intermediate Similarity NPC17809
0.7984 Intermediate Similarity NPC193364
0.7984 Intermediate Similarity NPC54972
0.7969 Intermediate Similarity NPC274717
0.7951 Intermediate Similarity NPC131118
0.792 Intermediate Similarity NPC36016
0.792 Intermediate Similarity NPC100099
0.7891 Intermediate Similarity NPC149796
0.7881 Intermediate Similarity NPC106141
0.7881 Intermediate Similarity NPC46844
0.7874 Intermediate Similarity NPC207179
0.7874 Intermediate Similarity NPC167571
0.7874 Intermediate Similarity NPC278552
0.7863 Intermediate Similarity NPC291837
0.7857 Intermediate Similarity NPC95755
0.7857 Intermediate Similarity NPC38761
0.7857 Intermediate Similarity NPC76465
0.7833 Intermediate Similarity NPC90903
0.7833 Intermediate Similarity NPC35344
0.7833 Intermediate Similarity NPC141003
0.7829 Intermediate Similarity NPC53986
0.7829 Intermediate Similarity NPC38664
0.7788 Intermediate Similarity NPC128723
0.7787 Intermediate Similarity NPC54507
0.7787 Intermediate Similarity NPC229147
0.7787 Intermediate Similarity NPC85292
0.7786 Intermediate Similarity NPC103799
0.7769 Intermediate Similarity NPC134360
0.7769 Intermediate Similarity NPC93962
0.776 Intermediate Similarity NPC96423
0.776 Intermediate Similarity NPC473875
0.776 Intermediate Similarity NPC269242
0.776 Intermediate Similarity NPC475529
0.7759 Intermediate Similarity NPC238115
0.775 Intermediate Similarity NPC199462
0.7742 Intermediate Similarity NPC32152
0.7734 Intermediate Similarity NPC93219
0.7734 Intermediate Similarity NPC244495
0.7731 Intermediate Similarity NPC88868
0.7731 Intermediate Similarity NPC231251
0.7731 Intermediate Similarity NPC25067
0.7727 Intermediate Similarity NPC194277
0.7712 Intermediate Similarity NPC241549
0.7705 Intermediate Similarity NPC301321
0.7705 Intermediate Similarity NPC473718
0.7705 Intermediate Similarity NPC185541
0.7705 Intermediate Similarity NPC464
0.7698 Intermediate Similarity NPC212965
0.7698 Intermediate Similarity NPC476633
0.7698 Intermediate Similarity NPC190454
0.7698 Intermediate Similarity NPC97432
0.7698 Intermediate Similarity NPC226712
0.7692 Intermediate Similarity NPC113457
0.768 Intermediate Similarity NPC232295
0.768 Intermediate Similarity NPC474131
0.7674 Intermediate Similarity NPC26879
0.7674 Intermediate Similarity NPC230479
0.7674 Intermediate Similarity NPC50315
0.7674 Intermediate Similarity NPC471215
0.7674 Intermediate Similarity NPC283049
0.7674 Intermediate Similarity NPC262573
0.7669 Intermediate Similarity NPC31849
0.7669 Intermediate Similarity NPC26394
0.7669 Intermediate Similarity NPC2363
0.7667 Intermediate Similarity NPC266932
0.7667 Intermediate Similarity NPC55300
0.7661 Intermediate Similarity NPC101503
0.7661 Intermediate Similarity NPC283616
0.7652 Intermediate Similarity NPC293203
0.7652 Intermediate Similarity NPC207892
0.7652 Intermediate Similarity NPC476166
0.7652 Intermediate Similarity NPC118683
0.7652 Intermediate Similarity NPC280653
0.7652 Intermediate Similarity NPC236014
0.7652 Intermediate Similarity NPC211413
0.7652 Intermediate Similarity NPC129106
0.7652 Intermediate Similarity NPC164574
0.7652 Intermediate Similarity NPC300875
0.7652 Intermediate Similarity NPC129784
0.7652 Intermediate Similarity NPC206224
0.7652 Intermediate Similarity NPC268917
0.7652 Intermediate Similarity NPC228369
0.7652 Intermediate Similarity NPC68205
0.7652 Intermediate Similarity NPC244888
0.7652 Intermediate Similarity NPC196765
0.7652 Intermediate Similarity NPC17343
0.7652 Intermediate Similarity NPC12875
0.7652 Intermediate Similarity NPC118114
0.7652 Intermediate Similarity NPC164804
0.7652 Intermediate Similarity NPC150011
0.7647 Intermediate Similarity NPC265211
0.7647 Intermediate Similarity NPC474272
0.7647 Intermediate Similarity NPC306045
0.7642 Intermediate Similarity NPC221049
0.7642 Intermediate Similarity NPC203113
0.7642 Intermediate Similarity NPC290470
0.7642 Intermediate Similarity NPC154256
0.7638 Intermediate Similarity NPC120638
0.7638 Intermediate Similarity NPC57199
0.7636 Intermediate Similarity NPC300478
0.7632 Intermediate Similarity NPC471576
0.7619 Intermediate Similarity NPC469412
0.7619 Intermediate Similarity NPC198734
0.7615 Intermediate Similarity NPC243688
0.7615 Intermediate Similarity NPC121740
0.7615 Intermediate Similarity NPC469386
0.7615 Intermediate Similarity NPC224774
0.7615 Intermediate Similarity NPC258567
0.7612 Intermediate Similarity NPC50896
0.7612 Intermediate Similarity NPC184269
0.7612 Intermediate Similarity NPC204353
0.7612 Intermediate Similarity NPC326600
0.7607 Intermediate Similarity NPC473855
0.7603 Intermediate Similarity NPC290353
0.7603 Intermediate Similarity NPC153795
0.7603 Intermediate Similarity NPC165646
0.7603 Intermediate Similarity NPC42911
0.76 Intermediate Similarity NPC59561
0.76 Intermediate Similarity NPC172253
0.7597 Intermediate Similarity NPC470726
0.7597 Intermediate Similarity NPC293801
0.7597 Intermediate Similarity NPC131397
0.7597 Intermediate Similarity NPC476254
0.7594 Intermediate Similarity NPC18842
0.7594 Intermediate Similarity NPC230219
0.7594 Intermediate Similarity NPC13005
0.7581 Intermediate Similarity NPC263754
0.7581 Intermediate Similarity NPC183154
0.7578 Intermediate Similarity NPC474160
0.7576 Intermediate Similarity NPC11089
0.7576 Intermediate Similarity NPC196193
0.7576 Intermediate Similarity NPC27187
0.7576 Intermediate Similarity NPC325003
0.7576 Intermediate Similarity NPC470225
0.7568 Intermediate Similarity NPC204210
0.7568 Intermediate Similarity NPC321956
0.7563 Intermediate Similarity NPC75440
0.7559 Intermediate Similarity NPC52247
0.7557 Intermediate Similarity NPC2401
0.7557 Intermediate Similarity NPC39064
0.7557 Intermediate Similarity NPC469453
0.7557 Intermediate Similarity NPC185066
0.7557 Intermediate Similarity NPC222572
0.7557 Intermediate Similarity NPC87224
0.7557 Intermediate Similarity NPC47283
0.7556 Intermediate Similarity NPC79957
0.7545 Intermediate Similarity NPC8002
0.7545 Intermediate Similarity NPC177844
0.7545 Intermediate Similarity NPC99886
0.7545 Intermediate Similarity NPC259134
0.7542 Intermediate Similarity NPC326801
0.754 Intermediate Similarity NPC60589
0.754 Intermediate Similarity NPC247553
0.754 Intermediate Similarity NPC469708
0.7538 Intermediate Similarity NPC470724
0.7537 Intermediate Similarity NPC77196
0.7537 Intermediate Similarity NPC163557
0.7537 Intermediate Similarity NPC92805
0.7537 Intermediate Similarity NPC85435
0.7522 Intermediate Similarity NPC313650
0.7521 Intermediate Similarity NPC12987
0.7521 Intermediate Similarity NPC474603
0.7521 Intermediate Similarity NPC283546
0.752 Intermediate Similarity NPC255675
0.7519 Intermediate Similarity NPC98509
0.7519 Intermediate Similarity NPC250727
0.7519 Intermediate Similarity NPC270030

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC142042 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
0.8099 Intermediate Similarity NPD1548 Phase 1
0.8087 Intermediate Similarity NPD290 Approved
0.8017 Intermediate Similarity NPD2684 Approved
0.7984 Intermediate Similarity NPD1610 Phase 2
0.7967 Intermediate Similarity NPD6516 Phase 2
0.7967 Intermediate Similarity NPD5846 Approved
0.7845 Intermediate Similarity NPD968 Approved
0.775 Intermediate Similarity NPD7843 Approved
0.771 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD1091 Approved
0.7656 Intermediate Similarity NPD8651 Approved
0.7615 Intermediate Similarity NPD2861 Phase 2
0.7603 Intermediate Similarity NPD821 Approved
0.7561 Intermediate Similarity NPD7157 Approved
0.7559 Intermediate Similarity NPD422 Phase 1
0.7557 Intermediate Similarity NPD4908 Phase 1
0.7538 Intermediate Similarity NPD3690 Phase 2
0.7538 Intermediate Similarity NPD3691 Phase 2
0.7463 Intermediate Similarity NPD1613 Approved
0.7463 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD4538 Approved
0.7426 Intermediate Similarity NPD4536 Approved
0.7419 Intermediate Similarity NPD6671 Approved
0.7402 Intermediate Similarity NPD1778 Approved
0.7372 Intermediate Similarity NPD5960 Phase 3
0.7372 Intermediate Similarity NPD5588 Approved
0.7355 Intermediate Similarity NPD5451 Approved
0.7344 Intermediate Similarity NPD3496 Discontinued
0.7321 Intermediate Similarity NPD9365 Approved
0.7313 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD3685 Discontinued
0.7293 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD5124 Phase 1
0.7279 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD4626 Approved
0.7258 Intermediate Similarity NPD594 Approved
0.7258 Intermediate Similarity NPD592 Approved
0.7252 Intermediate Similarity NPD6696 Suspended
0.7239 Intermediate Similarity NPD4625 Phase 3
0.7236 Intermediate Similarity NPD228 Approved
0.7218 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD4060 Phase 1
0.7203 Intermediate Similarity NPD846 Approved
0.7203 Intermediate Similarity NPD940 Approved
0.7188 Intermediate Similarity NPD5691 Approved
0.7185 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD4749 Approved
0.7176 Intermediate Similarity NPD6583 Phase 3
0.7176 Intermediate Similarity NPD6582 Phase 2
0.7176 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD9697 Approved
0.7163 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD5058 Phase 3
0.7133 Intermediate Similarity NPD6666 Approved
0.7133 Intermediate Similarity NPD6667 Approved
0.7121 Intermediate Similarity NPD6538 Approved
0.7121 Intermediate Similarity NPD6541 Approved
0.712 Intermediate Similarity NPD1241 Discontinued
0.7109 Intermediate Similarity NPD1894 Discontinued
0.7107 Intermediate Similarity NPD3134 Approved
0.709 Intermediate Similarity NPD454 Approved
0.7083 Intermediate Similarity NPD9501 Approved
0.7069 Intermediate Similarity NPD1809 Phase 2
0.7068 Intermediate Similarity NPD987 Approved
0.7049 Intermediate Similarity NPD9552 Approved
0.7049 Intermediate Similarity NPD1358 Approved
0.7043 Intermediate Similarity NPD845 Approved
0.704 Intermediate Similarity NPD1138 Approved
0.704 Intermediate Similarity NPD5535 Approved
0.7021 Intermediate Similarity NPD6005 Phase 3
0.7021 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6004 Phase 3
0.7021 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6002 Phase 3
0.7021 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD6584 Phase 3
0.7008 Intermediate Similarity NPD2557 Approved
0.7 Intermediate Similarity NPD7033 Discontinued
0.6992 Remote Similarity NPD3225 Approved
0.6985 Remote Similarity NPD3180 Approved
0.6985 Remote Similarity NPD3179 Approved
0.6985 Remote Similarity NPD3027 Phase 3
0.6978 Remote Similarity NPD2157 Approved
0.6977 Remote Similarity NPD1182 Approved
0.6977 Remote Similarity NPD9545 Approved
0.6972 Remote Similarity NPD1549 Phase 2
0.697 Remote Similarity NPD2231 Phase 2
0.697 Remote Similarity NPD2235 Phase 2
0.697 Remote Similarity NPD1608 Approved
0.696 Remote Similarity NPD1137 Approved
0.696 Remote Similarity NPD1139 Approved
0.6953 Remote Similarity NPD3596 Phase 2
0.695 Remote Similarity NPD4477 Approved
0.695 Remote Similarity NPD4476 Approved
0.6937 Remote Similarity NPD111 Approved
0.6934 Remote Similarity NPD6798 Discontinued
0.6923 Remote Similarity NPD1357 Approved
0.6923 Remote Similarity NPD2860 Approved
0.6923 Remote Similarity NPD3444 Approved
0.6923 Remote Similarity NPD3443 Approved
0.6923 Remote Similarity NPD3445 Approved
0.6923 Remote Similarity NPD2859 Approved
0.6917 Remote Similarity NPD6540 Phase 3
0.6917 Remote Similarity NPD6542 Approved
0.6917 Remote Similarity NPD6543 Approved
0.6917 Remote Similarity NPD291 Approved
0.6917 Remote Similarity NPD6539 Approved
0.6906 Remote Similarity NPD5735 Approved
0.6897 Remote Similarity NPD6815 Approved
0.6894 Remote Similarity NPD1535 Discovery
0.6879 Remote Similarity NPD3846 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4535 Phase 3
0.6857 Remote Similarity NPD3052 Approved
0.6857 Remote Similarity NPD3054 Approved
0.6853 Remote Similarity NPD2424 Discontinued
0.685 Remote Similarity NPD1398 Phase 1
0.6846 Remote Similarity NPD6580 Approved
0.6846 Remote Similarity NPD6581 Approved
0.6842 Remote Similarity NPD1481 Phase 2
0.6842 Remote Similarity NPD9295 Approved
0.6842 Remote Similarity NPD9717 Approved
0.6838 Remote Similarity NPD1712 Approved
0.6838 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6838 Remote Similarity NPD2933 Approved
0.6838 Remote Similarity NPD2934 Approved
0.6835 Remote Similarity NPD1240 Approved
0.6835 Remote Similarity NPD4140 Approved
0.6815 Remote Similarity NPD1817 Approved
0.6815 Remote Similarity NPD1794 Approved
0.6815 Remote Similarity NPD2797 Approved
0.6815 Remote Similarity NPD1820 Approved
0.6815 Remote Similarity NPD1818 Approved
0.6815 Remote Similarity NPD1819 Approved
0.6812 Remote Similarity NPD1296 Phase 2
0.6806 Remote Similarity NPD1652 Phase 2
0.6803 Remote Similarity NPD4378 Clinical (unspecified phase)
0.68 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6794 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6794 Remote Similarity NPD3049 Approved
0.6791 Remote Similarity NPD5327 Phase 3
0.6786 Remote Similarity NPD6355 Discontinued
0.6786 Remote Similarity NPD4340 Discontinued
0.6783 Remote Similarity NPD5762 Approved
0.6783 Remote Similarity NPD5763 Approved
0.678 Remote Similarity NPD844 Approved
0.6767 Remote Similarity NPD1611 Approved
0.6767 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6767 Remote Similarity NPD776 Approved
0.6761 Remote Similarity NPD1510 Phase 2
0.6761 Remote Similarity NPD2799 Discontinued
0.6759 Remote Similarity NPD4628 Phase 3
0.675 Remote Similarity NPD3020 Approved
0.6742 Remote Similarity NPD2668 Approved
0.6742 Remote Similarity NPD17 Approved
0.6742 Remote Similarity NPD2667 Approved
0.6741 Remote Similarity NPD1283 Approved
0.6739 Remote Similarity NPD6179 Discontinued
0.6738 Remote Similarity NPD1607 Approved
0.6735 Remote Similarity NPD7213 Phase 3
0.6735 Remote Similarity NPD7212 Phase 2
0.6723 Remote Similarity NPD288 Approved
0.6719 Remote Similarity NPD5283 Phase 1
0.6716 Remote Similarity NPD1840 Phase 2
0.6714 Remote Similarity NPD2238 Phase 2
0.6714 Remote Similarity NPD1558 Phase 1
0.6713 Remote Similarity NPD1551 Phase 2
0.6694 Remote Similarity NPD289 Clinical (unspecified phase)
0.6694 Remote Similarity NPD1242 Phase 1
0.6693 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6692 Remote Similarity NPD3847 Discontinued
0.6692 Remote Similarity NPD7340 Approved
0.6691 Remote Similarity NPD1203 Approved
0.6691 Remote Similarity NPD1048 Approved
0.669 Remote Similarity NPD7097 Phase 1
0.6689 Remote Similarity NPD7447 Phase 1
0.6667 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4359 Approved
0.6667 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1651 Approved
0.6667 Remote Similarity NPD1669 Approved
0.6645 Remote Similarity NPD7411 Suspended
0.6645 Remote Similarity NPD6072 Discontinued
0.6645 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6644 Remote Similarity NPD3750 Approved
0.6644 Remote Similarity NPD3892 Phase 2
0.6643 Remote Similarity NPD3163 Approved
0.6643 Remote Similarity NPD3162 Approved
0.6643 Remote Similarity NPD3058 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1423 Approved
0.6643 Remote Similarity NPD7477 Discontinued
0.6642 Remote Similarity NPD3705 Approved
0.6642 Remote Similarity NPD558 Phase 2
0.6622 Remote Similarity NPD7041 Phase 2
0.6622 Remote Similarity NPD7040 Clinical (unspecified phase)
0.6621 Remote Similarity NPD5958 Discontinued
0.6621 Remote Similarity NPD4534 Discontinued

Structure

External Identifiers

PubChem CID   11470105
ChEMBL   CHEMBL505419
ZINC  

Physicochemical Properties

Molecular Weight:  222.04
ALogP:  0.4433
MLogP:  2.45
XLogP:  2.426
# Rotatable Bonds:  3
Polar Surface Area:  29.46
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  15

Download Data

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Structure MOL file  
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Biological Activities  
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