Natural Product: NPC58872

Natural Product ID:  NPC58872
Common Name:   Isolaureldehyde
IUPAC Name:   4-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]benzaldehyde
Synonyms:   Isolaureldehyde
Molecular Formula:   C15H18O
Standard InCHIKey:  KIWINOWJHFHSJH-HNNXBMFYSA-N
Standard InCHI:  InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10H,8-9H2,1-3H3/t15-/m0/s1
Canonical SMILES:  O=Cc1ccc(cc1)[C@@]1(C)CCC(=C1C)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
NPO13493 Mauremys reevesii Species Geoemydidae Eukaryota UNPD*
NPO8821 Delphinium dictyocarpum Species Ranunculaceae Eukaryota UNPD*
NPO2329 Scutellaria glabra Species Lamiaceae Eukaryota UNPD*
NPO1054 Peucedanum graveolens Species Apiaceae Eukaryota UNPD*
NPO15600 Trifolium pannonicum Species Fabaceae Eukaryota UNPD*
NPO18938 Ladeania juncea Species Fabaceae Eukaryota UNPD*
NPO666 Cymbidium aloifolium Species Orchidaceae Eukaryota UNPD*
NPO10341 Pseudogymnoascus pannorum Species Pseudeurotiaceae Eukaryota UNPD*
NPO1221 Juniperus serawschanica Species Cupressaceae Eukaryota UNPD*
NPO5527 Ligularia atroviolacea Species Asteraceae Eukaryota UNPD*
NPO2491 Laurencia obtusa Species Rhodomelaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 70 ug/ml 22819506
NPT2 Others Unspecified MIC = 100 ug/ml 22819506
NPT185 Organism Aspergillus flavus Aspergillus flavus MIC = 1000 ug/ml 22819506
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 35 ug/ml 22819506
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 27 ug/ml 22819506
NPT2 Others Unspecified Activity = 83.1 % 22819506

  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 NPC58872 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
0.9176 High Similarity NPC252067
0.9167 High Similarity NPC197581
0.8929 High Similarity NPC100039
0.8864 High Similarity NPC153308
0.8824 High Similarity NPC230068
0.8721 High Similarity NPC39600
0.8636 High Similarity NPC164526
0.8588 High Similarity NPC157055
0.8571 High Similarity NPC137847
0.8571 High Similarity NPC76455
0.8488 Intermediate Similarity NPC145053
0.8452 Intermediate Similarity NPC329318
0.837 Intermediate Similarity NPC103346
0.8333 Intermediate Similarity NPC78500
0.8276 Intermediate Similarity NPC73978
0.8235 Intermediate Similarity NPC298023
0.8222 Intermediate Similarity NPC160339
0.8222 Intermediate Similarity NPC307
0.8161 Intermediate Similarity NPC17408
0.8161 Intermediate Similarity NPC190567
0.8161 Intermediate Similarity NPC285716
0.8152 Intermediate Similarity NPC325709
0.814 Intermediate Similarity NPC285470
0.814 Intermediate Similarity NPC2785
0.814 Intermediate Similarity NPC36342
0.8132 Intermediate Similarity NPC69057
0.8095 Intermediate Similarity NPC208075
0.8085 Intermediate Similarity NPC323420
0.8085 Intermediate Similarity NPC59677
0.8046 Intermediate Similarity NPC300205
0.8023 Intermediate Similarity NPC245966
0.8021 Intermediate Similarity NPC185208
0.8021 Intermediate Similarity NPC219573
0.7979 Intermediate Similarity NPC133461
0.7979 Intermediate Similarity NPC125226
0.7976 Intermediate Similarity NPC271437
0.7955 Intermediate Similarity NPC164086
0.7938 Intermediate Similarity NPC239185
0.7931 Intermediate Similarity NPC103488
0.7895 Intermediate Similarity NPC153885
0.7895 Intermediate Similarity NPC155232
0.7879 Intermediate Similarity NPC473325
0.7872 Intermediate Similarity NPC277277
0.7872 Intermediate Similarity NPC173413
0.7865 Intermediate Similarity NPC12936
0.7865 Intermediate Similarity NPC273033
0.7864 Intermediate Similarity NPC470252
0.7857 Intermediate Similarity NPC75724
0.7857 Intermediate Similarity NPC134882
0.7857 Intermediate Similarity NPC326200
0.7849 Intermediate Similarity NPC157778
0.7812 Intermediate Similarity NPC238219
0.7789 Intermediate Similarity NPC284475
0.7766 Intermediate Similarity NPC113307
0.7755 Intermediate Similarity NPC265220
0.7753 Intermediate Similarity NPC71664
0.7742 Intermediate Similarity NPC43945
0.7732 Intermediate Similarity NPC260233
0.7708 Intermediate Similarity NPC1682
0.7708 Intermediate Similarity NPC188844
0.77 Intermediate Similarity NPC476993
0.77 Intermediate Similarity NPC109514
0.7692 Intermediate Similarity NPC273758
0.7692 Intermediate Similarity NPC149263
0.766 Intermediate Similarity NPC267262
0.7629 Intermediate Similarity NPC289883
0.7619 Intermediate Similarity NPC235059
0.7619 Intermediate Similarity NPC16190
0.7619 Intermediate Similarity NPC169222
0.7596 Intermediate Similarity NPC112903
0.7596 Intermediate Similarity NPC249811
0.7558 Intermediate Similarity NPC285679
0.75 Intermediate Similarity NPC49994
0.75 Intermediate Similarity NPC472699
0.75 Intermediate Similarity NPC472700
0.75 Intermediate Similarity NPC19256
0.75 Intermediate Similarity NPC215008
0.7444 Intermediate Similarity NPC139901
0.7444 Intermediate Similarity NPC151405
0.7442 Intermediate Similarity NPC74458
0.7429 Intermediate Similarity NPC472695
0.7429 Intermediate Similarity NPC472696
0.7429 Intermediate Similarity NPC472683
0.7429 Intermediate Similarity NPC472701
0.7396 Intermediate Similarity NPC298115
0.7396 Intermediate Similarity NPC418308
0.7383 Intermediate Similarity NPC265513
0.7379 Intermediate Similarity NPC474866
0.7379 Intermediate Similarity NPC475939
0.7379 Intermediate Similarity NPC471829
0.7379 Intermediate Similarity NPC472691
0.7363 Intermediate Similarity NPC95868
0.7353 Intermediate Similarity NPC472879
0.7333 Intermediate Similarity NPC83409
0.7333 Intermediate Similarity NPC185763
0.7312 Intermediate Similarity NPC324624
0.7282 Intermediate Similarity NPC188895
0.7262 Intermediate Similarity NPC178527
0.7248 Intermediate Similarity NPC470253
0.7245 Intermediate Similarity NPC475023
0.7245 Intermediate Similarity NPC475059
0.7228 Intermediate Similarity NPC240042
0.7222 Intermediate Similarity NPC9796
0.7212 Intermediate Similarity NPC247976
0.7209 Intermediate Similarity NPC98880
0.72 Intermediate Similarity NPC472880
0.7172 Intermediate Similarity NPC475057
0.7156 Intermediate Similarity NPC280789
0.7143 Intermediate Similarity NPC70940
0.7143 Intermediate Similarity NPC110420
0.7143 Intermediate Similarity NPC67585
0.7143 Intermediate Similarity NPC303967
0.7143 Intermediate Similarity NPC274455
0.7143 Intermediate Similarity NPC86670
0.7126 Intermediate Similarity NPC95289
0.7117 Intermediate Similarity NPC215419
0.7115 Intermediate Similarity NPC304873
0.7113 Intermediate Similarity NPC473345
0.7105 Intermediate Similarity NPC472708
0.7093 Intermediate Similarity NPC311343
0.7087 Intermediate Similarity NPC217621
0.7065 Intermediate Similarity NPC272260
0.7064 Intermediate Similarity NPC137315
0.7059 Intermediate Similarity NPC226041
0.7037 Intermediate Similarity NPC469636
0.7027 Intermediate Similarity NPC241851
0.7027 Intermediate Similarity NPC326664
0.7019 Intermediate Similarity NPC264728
0.7019 Intermediate Similarity NPC70624
0.7009 Intermediate Similarity NPC37914
0.7009 Intermediate Similarity NPC100767
0.699 Remote Similarity NPC35448
0.699 Remote Similarity NPC78701
0.699 Remote Similarity NPC120393
0.6989 Remote Similarity NPC477703
0.6981 Remote Similarity NPC329282
0.6979 Remote Similarity NPC294134
0.6961 Remote Similarity NPC469893
0.6952 Remote Similarity NPC25458
0.6947 Remote Similarity NPC288903
0.6941 Remote Similarity NPC198023
0.6937 Remote Similarity NPC93287
0.6931 Remote Similarity NPC246757
0.6931 Remote Similarity NPC291070
0.693 Remote Similarity NPC61651
0.6923 Remote Similarity NPC221825
0.6923 Remote Similarity NPC203925
0.6923 Remote Similarity NPC146351
0.6916 Remote Similarity NPC474910
0.6916 Remote Similarity NPC172483
0.6916 Remote Similarity NPC105899
0.6905 Remote Similarity NPC29680
0.6903 Remote Similarity NPC226093
0.69 Remote Similarity NPC79917
0.6893 Remote Similarity NPC469890
0.6893 Remote Similarity NPC276775
0.6893 Remote Similarity NPC249912
0.6893 Remote Similarity NPC133135
0.6893 Remote Similarity NPC469892
0.6893 Remote Similarity NPC92754
0.6893 Remote Similarity NPC251579
0.6893 Remote Similarity NPC469891
0.6893 Remote Similarity NPC253423
0.6887 Remote Similarity NPC274443
0.6881 Remote Similarity NPC83628
0.6881 Remote Similarity NPC265407
0.6875 Remote Similarity NPC196075
0.6875 Remote Similarity NPC471721
0.6869 Remote Similarity NPC231591
0.6864 Remote Similarity NPC472703
0.6863 Remote Similarity NPC130398
0.6857 Remote Similarity NPC112552
0.6848 Remote Similarity NPC179726
0.6847 Remote Similarity NPC218855
0.6837 Remote Similarity NPC322387
0.6832 Remote Similarity NPC77273
0.6827 Remote Similarity NPC225060
0.6827 Remote Similarity NPC229242
0.6827 Remote Similarity NPC145052
0.6827 Remote Similarity NPC329387
0.6827 Remote Similarity NPC317280
0.6824 Remote Similarity NPC88566
0.6814 Remote Similarity NPC217111
0.681 Remote Similarity NPC202015
0.6807 Remote Similarity NPC472704
0.6804 Remote Similarity NPC123476
0.6792 Remote Similarity NPC244427
0.6792 Remote Similarity NPC222390
0.6789 Remote Similarity NPC56493
0.6789 Remote Similarity NPC470007
0.6786 Remote Similarity NPC471481
0.6786 Remote Similarity NPC54368
0.6786 Remote Similarity NPC128368
0.6786 Remote Similarity NPC143768
0.6786 Remote Similarity NPC248705
0.6783 Remote Similarity NPC80605
0.6783 Remote Similarity NPC174087
0.6783 Remote Similarity NPC323440
0.6783 Remote Similarity NPC222968
0.6774 Remote Similarity NPC50192

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC58872 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
0.7938 Intermediate Similarity NPD3495 Discontinued
0.7865 Intermediate Similarity NPD942 Approved
0.7789 Intermediate Similarity NPD7609 Phase 3
0.7742 Intermediate Similarity NPD650 Approved
0.7708 Intermediate Similarity NPD7631 Approved
0.7526 Intermediate Similarity NPD1508 Approved
0.7368 Intermediate Similarity NPD506 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1087 Approved
0.7363 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD1088 Approved
0.73 Intermediate Similarity NPD1843 Approved
0.7282 Intermediate Similarity NPD2196 Discontinued
0.7143 Intermediate Similarity NPD1086 Approved
0.7143 Intermediate Similarity NPD1090 Approved
0.7143 Intermediate Similarity NPD1089 Approved
0.7129 Intermediate Similarity NPD1989 Approved
0.7115 Intermediate Similarity NPD2648 Phase 3
0.7115 Intermediate Similarity NPD2193 Phase 2
0.7087 Intermediate Similarity NPD2066 Phase 3
0.7075 Intermediate Similarity NPD1677 Discontinued
0.7075 Intermediate Similarity NPD2192 Approved
0.7075 Intermediate Similarity NPD2197 Approved
0.7064 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD800 Approved
0.703 Intermediate Similarity NPD1693 Approved
0.6983 Remote Similarity NPD7457 Clinical (unspecified phase)
0.697 Remote Similarity NPD3672 Approved
0.697 Remote Similarity NPD3673 Approved
0.6952 Remote Similarity NPD1932 Approved
0.693 Remote Similarity NPD7610 Discontinued
0.6909 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6893 Remote Similarity NPD1100 Approved
0.6893 Remote Similarity NPD1099 Approved
0.687 Remote Similarity NPD7009 Phase 2
0.6863 Remote Similarity NPD4094 Approved
0.6814 Remote Similarity NPD5951 Approved
0.6804 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6786 Remote Similarity NPD6858 Approved
0.6786 Remote Similarity NPD7094 Approved
0.6774 Remote Similarity NPD225 Approved
0.6774 Remote Similarity NPD227 Approved
0.6765 Remote Similarity NPD1563 Approved
0.6765 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6735 Remote Similarity NPD9257 Approved
0.6735 Remote Similarity NPD9259 Approved
0.6733 Remote Similarity NPD1239 Approved
0.6731 Remote Similarity NPD4655 Approved
0.6731 Remote Similarity NPD4657 Approved
0.6729 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6729 Remote Similarity NPD1929 Approved
0.6729 Remote Similarity NPD1930 Approved
0.6727 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6727 Remote Similarity NPD2329 Discontinued
0.6727 Remote Similarity NPD2182 Approved
0.6726 Remote Similarity NPD7077 Approved
0.6726 Remote Similarity NPD7076 Approved
0.6702 Remote Similarity NPD9490 Approved
0.6667 Remote Similarity NPD1317 Discontinued
0.6667 Remote Similarity NPD164 Approved
0.6667 Remote Similarity NPD1237 Approved
0.6636 Remote Similarity NPD813 Approved
0.6636 Remote Similarity NPD2171 Approved
0.661 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6604 Remote Similarity NPD742 Approved
0.6604 Remote Similarity NPD1238 Approved
0.6602 Remote Similarity NPD1202 Approved
0.6598 Remote Similarity NPD9491 Approved
0.6574 Remote Similarity NPD6647 Phase 2
0.6571 Remote Similarity NPD1566 Phase 3
0.6571 Remote Similarity NPD1564 Approved
0.6571 Remote Similarity NPD1565 Approved
0.6562 Remote Similarity NPD226 Approved
0.6538 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6049 Phase 2
0.6535 Remote Similarity NPD5346 Phase 2
0.6535 Remote Similarity NPD5347 Phase 2
0.6518 Remote Similarity NPD4234 Approved
0.6518 Remote Similarity NPD4233 Approved
0.6514 Remote Similarity NPD2577 Clinical (unspecified phase)
0.65 Remote Similarity NPD4793 Discontinued
0.6481 Remote Similarity NPD6027 Approved
0.6481 Remote Similarity NPD6024 Approved
0.6481 Remote Similarity NPD4803 Discontinued
0.6471 Remote Similarity NPD9258 Approved
0.6471 Remote Similarity NPD9256 Approved
0.6471 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6452 Remote Similarity NPD9716 Approved
0.6446 Remote Similarity NPD3972 Approved
0.6429 Remote Similarity NPD3971 Phase 1
0.6422 Remote Similarity NPD3357 Discontinued
0.6404 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6379 Remote Similarity NPD4766 Approved
0.6378 Remote Similarity NPD7961 Discontinued
0.6372 Remote Similarity NPD1752 Approved
0.6372 Remote Similarity NPD1756 Approved
0.6364 Remote Similarity NPD6287 Discontinued
0.6355 Remote Similarity NPD466 Approved
0.6349 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6306 Remote Similarity NPD1765 Approved
0.6306 Remote Similarity NPD1767 Approved
0.6306 Remote Similarity NPD1766 Approved
0.6306 Remote Similarity NPD1761 Approved
0.6306 Remote Similarity NPD1763 Approved
0.6264 Remote Similarity NPD1673 Approved
0.625 Remote Similarity NPD1245 Approved
0.625 Remote Similarity NPD675 Discontinued
0.6228 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6228 Remote Similarity NPD2067 Discontinued
0.6226 Remote Similarity NPD9260 Approved
0.6226 Remote Similarity NPD688 Clinical (unspecified phase)
0.622 Remote Similarity NPD7008 Discontinued
0.6216 Remote Similarity NPD5909 Discontinued
0.6207 Remote Similarity NPD2607 Approved
0.6161 Remote Similarity NPD1018 Approved
0.6126 Remote Similarity NPD5765 Approved
0.6124 Remote Similarity NPD7713 Phase 3
0.6121 Remote Similarity NPD2124 Approved
0.6116 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6106 Remote Similarity NPD6685 Approved
0.6102 Remote Similarity NPD853 Approved
0.6102 Remote Similarity NPD851 Approved
0.6102 Remote Similarity NPD1246 Approved
0.6091 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6087 Remote Similarity NPD664 Approved
0.6083 Remote Similarity NPD5990 Approved
0.6083 Remote Similarity NPD5991 Approved
0.6068 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6066 Remote Similarity NPD5836 Discontinued
0.6063 Remote Similarity NPD7084 Phase 3
0.6055 Remote Similarity NPD4263 Approved
0.6055 Remote Similarity NPD5926 Approved
0.6055 Remote Similarity NPD4813 Approved
0.6055 Remote Similarity NPD9495 Approved
0.6033 Remote Similarity NPD6343 Approved
0.6033 Remote Similarity NPD6345 Approved
0.6019 Remote Similarity NPD1282 Approved
0.6017 Remote Similarity NPD2652 Approved
0.6017 Remote Similarity NPD2650 Approved
0.6016 Remote Similarity NPD3836 Clinical (unspecified phase)
0.6 Remote Similarity NPD7798 Approved
0.5984 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5983 Remote Similarity NPD9508 Approved
0.5982 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5981 Remote Similarity NPD1066 Discontinued
0.5966 Remote Similarity NPD1073 Approved
0.5966 Remote Similarity NPD690 Clinical (unspecified phase)
0.5966 Remote Similarity NPD1075 Approved
0.5966 Remote Similarity NPD3867 Phase 2
0.5966 Remote Similarity NPD1074 Approved
0.5966 Remote Similarity NPD2629 Approved
0.5962 Remote Similarity NPD1101 Approved
0.5952 Remote Similarity NPD1876 Approved
0.5952 Remote Similarity NPD2056 Discontinued
0.595 Remote Similarity NPD997 Clinical (unspecified phase)
0.5948 Remote Similarity NPD3581 Discontinued
0.5948 Remote Similarity NPD5278 Discontinued
0.5943 Remote Similarity NPD1007 Discontinued
0.5932 Remote Similarity NPD5277 Phase 2
0.5926 Remote Similarity NPD4814 Discontinued
0.5917 Remote Similarity NPD3317 Approved
0.5914 Remote Similarity NPD9497 Clinical (unspecified phase)
0.5909 Remote Similarity NPD253 Approved
0.5906 Remote Similarity NPD5653 Discontinued
0.5905 Remote Similarity NPD689 Discontinued
0.5891 Remote Similarity NPD7055 Discontinued
0.5887 Remote Similarity NPD4879 Approved
0.5882 Remote Similarity NPD4544 Approved
0.5882 Remote Similarity NPD1280 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1241 Discontinued
0.5882 Remote Similarity NPD6010 Discontinued
0.5877 Remote Similarity NPD5048 Discontinued
0.5873 Remote Similarity NPD182 Clinical (unspecified phase)
0.5873 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5873 Remote Similarity NPD5159 Phase 2
0.5873 Remote Similarity NPD5157 Phase 1
0.5872 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5856 Remote Similarity NPD3097 Clinical (unspecified phase)
0.5854 Remote Similarity NPD3024 Approved
0.5854 Remote Similarity NPD3025 Approved
0.5846 Remote Similarity NPD2754 Discontinued
0.5841 Remote Similarity NPD9261 Approved
0.584 Remote Similarity NPD3624 Phase 2
0.5833 Remote Similarity NPD2508 Discontinued
0.5833 Remote Similarity NPD3718 Approved
0.5833 Remote Similarity NPD3719 Approved
0.5833 Remote Similarity NPD4058 Approved
0.5826 Remote Similarity NPD467 Phase 1
0.5824 Remote Similarity NPD173 Clinical (unspecified phase)
0.5809 Remote Similarity NPD7702 Clinical (unspecified phase)
0.5806 Remote Similarity NPD3019 Approved
0.5806 Remote Similarity NPD1362 Clinical (unspecified phase)
0.5806 Remote Similarity NPD2932 Approved
0.5806 Remote Similarity NPD2345 Approved
0.58 Remote Similarity NPD260 Discontinued
0.5794 Remote Similarity NPD4878 Approved
0.5794 Remote Similarity NPD3356 Approved
0.5794 Remote Similarity NPD1077 Clinical (unspecified phase)
0.5794 Remote Similarity NPD3355 Approved
0.5789 Remote Similarity NPD294 Approved

Structure

External Identifiers

PubChem CID   70686591
ChEMBL   CHEMBL2064474
ZINC  

Physicochemical Properties

Molecular Weight:  214.14
ALogP:  1.5652
MLogP:  3
XLogP:  5.294
# Rotatable Bonds:  5
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  16

Download Data

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Structure MOL file  
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Biological Activities  
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