Natural Product: NPC215893

Natural Product ID:  NPC215893
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H30O3
Standard InCHIKey:  XEQHVCXFKPCQNM-PMHNSBFUSA-N
Standard InCHI:  InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1
Canonical SMILES:  OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)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
NPO13162 Glycosmis petelotii Species Rutaceae Eukaryota UNPD*
NPO29744 Acanthopanax gracilistylus NA NA NA Root barks PMID[25338180]
NPO12682 Euphorbia helioscopia Species Euphorbiaceae Eukaryota UNPD*
NPO12346 Daphnandra apatela Species Atherospermataceae Eukaryota UNPD*
NPO13461 Maytenus buchananii Species Celastraceae Eukaryota UNPD*
NPO15995 Moesziomyces rugulosus Species Ustilaginaceae Eukaryota UNPD*
NPO9211 Margyricarpus setosus Species Rosaceae Eukaryota UNPD*
NPO12829 Ocotea acutifolia Species Lauraceae Eukaryota UNPD*
NPO5896 Crinum laurentii Species Amaryllidaceae Eukaryota UNPD*
NPO10762 Brasilia sickii NA NA NA UNPD*
NPO26146 Ruilopezia lindenii Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT927 Cell Line PBMC Homo sapiens IC50 = 800 nM 25338180
NPT927 Cell Line PBMC Homo sapiens IC50 > 10000 nM 25338180
NPT927 Cell Line PBMC Homo sapiens IC50 = 10 nM 25338180

  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 NPC215893 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
0.9136 High Similarity NPC248758
0.9103 High Similarity NPC239098
0.8902 High Similarity NPC476038
0.8902 High Similarity NPC194937
0.8795 High Similarity NPC283733
0.8718 High Similarity NPC201027
0.869 High Similarity NPC82979
0.8675 High Similarity NPC165064
0.8675 High Similarity NPC472864
0.8675 High Similarity NPC19849
0.8652 High Similarity NPC235053
0.8605 High Similarity NPC281524
0.8571 High Similarity NPC471224
0.8554 High Similarity NPC167103
0.8539 High Similarity NPC476174
0.85 High Similarity NPC471897
0.85 High Similarity NPC107039
0.85 High Similarity NPC61952
0.85 High Similarity NPC471899
0.8488 Intermediate Similarity NPC472870
0.8481 Intermediate Similarity NPC279666
0.8481 Intermediate Similarity NPC192540
0.8471 Intermediate Similarity NPC322159
0.8471 Intermediate Similarity NPC155011
0.8471 Intermediate Similarity NPC472869
0.8462 Intermediate Similarity NPC474743
0.8452 Intermediate Similarity NPC473157
0.8452 Intermediate Similarity NPC472865
0.8444 Intermediate Similarity NPC29152
0.8434 Intermediate Similarity NPC142683
0.8434 Intermediate Similarity NPC170985
0.8415 Intermediate Similarity NPC104545
0.8395 Intermediate Similarity NPC280654
0.8395 Intermediate Similarity NPC110094
0.8395 Intermediate Similarity NPC260385
0.8395 Intermediate Similarity NPC198240
0.8375 Intermediate Similarity NPC69143
0.8375 Intermediate Similarity NPC89294
0.8372 Intermediate Similarity NPC142361
0.8372 Intermediate Similarity NPC128644
0.8372 Intermediate Similarity NPC474684
0.8372 Intermediate Similarity NPC96496
0.8354 Intermediate Similarity NPC241854
0.8354 Intermediate Similarity NPC103958
0.8354 Intermediate Similarity NPC283908
0.8354 Intermediate Similarity NPC476046
0.8354 Intermediate Similarity NPC183503
0.8354 Intermediate Similarity NPC161923
0.8354 Intermediate Similarity NPC251970
0.8353 Intermediate Similarity NPC106416
0.8353 Intermediate Similarity NPC474083
0.8353 Intermediate Similarity NPC86316
0.8353 Intermediate Similarity NPC269638
0.8353 Intermediate Similarity NPC274724
0.8352 Intermediate Similarity NPC156546
0.8333 Intermediate Similarity NPC97913
0.8313 Intermediate Similarity NPC147066
0.8313 Intermediate Similarity NPC14203
0.8313 Intermediate Similarity NPC229584
0.8293 Intermediate Similarity NPC231431
0.8293 Intermediate Similarity NPC16394
0.8293 Intermediate Similarity NPC199595
0.8293 Intermediate Similarity NPC158846
0.8256 Intermediate Similarity NPC324063
0.8256 Intermediate Similarity NPC70661
0.8256 Intermediate Similarity NPC473226
0.8256 Intermediate Similarity NPC469994
0.8256 Intermediate Similarity NPC186975
0.825 Intermediate Similarity NPC476795
0.8235 Intermediate Similarity NPC263974
0.8235 Intermediate Similarity NPC164577
0.8228 Intermediate Similarity NPC330659
0.8228 Intermediate Similarity NPC244708
0.8228 Intermediate Similarity NPC161187
0.8222 Intermediate Similarity NPC469406
0.8214 Intermediate Similarity NPC151519
0.8205 Intermediate Similarity NPC91369
0.8202 Intermediate Similarity NPC110657
0.8202 Intermediate Similarity NPC86266
0.8202 Intermediate Similarity NPC476187
0.8202 Intermediate Similarity NPC470113
0.8202 Intermediate Similarity NPC212301
0.8193 Intermediate Similarity NPC477057
0.8193 Intermediate Similarity NPC37038
0.8182 Intermediate Similarity NPC309603
0.8182 Intermediate Similarity NPC2983
0.8182 Intermediate Similarity NPC174342
0.8182 Intermediate Similarity NPC473999
0.8182 Intermediate Similarity NPC469319
0.8182 Intermediate Similarity NPC474704
0.8182 Intermediate Similarity NPC66344
0.8182 Intermediate Similarity NPC229871
0.8182 Intermediate Similarity NPC475921
0.8172 Intermediate Similarity NPC471041
0.8171 Intermediate Similarity NPC179028
0.8171 Intermediate Similarity NPC297996
0.8171 Intermediate Similarity NPC269543
0.8171 Intermediate Similarity NPC59436
0.8171 Intermediate Similarity NPC247783
0.8161 Intermediate Similarity NPC236618
0.8161 Intermediate Similarity NPC293564
0.8161 Intermediate Similarity NPC98442
0.8161 Intermediate Similarity NPC171203
0.8161 Intermediate Similarity NPC158141
0.8161 Intermediate Similarity NPC68160
0.8161 Intermediate Similarity NPC242468
0.8161 Intermediate Similarity NPC130577
0.8161 Intermediate Similarity NPC142415
0.8161 Intermediate Similarity NPC233836
0.8161 Intermediate Similarity NPC187376
0.8161 Intermediate Similarity NPC88716
0.8161 Intermediate Similarity NPC173089
0.8161 Intermediate Similarity NPC307426
0.8161 Intermediate Similarity NPC51700
0.8161 Intermediate Similarity NPC102683
0.8161 Intermediate Similarity NPC71507
0.8161 Intermediate Similarity NPC136948
0.8161 Intermediate Similarity NPC159046
0.8161 Intermediate Similarity NPC18064
0.8152 Intermediate Similarity NPC475894
0.8152 Intermediate Similarity NPC107243
0.8148 Intermediate Similarity NPC246445
0.8148 Intermediate Similarity NPC309399
0.814 Intermediate Similarity NPC52628
0.814 Intermediate Similarity NPC65661
0.8125 Intermediate Similarity NPC237591
0.8125 Intermediate Similarity NPC3753
0.8118 Intermediate Similarity NPC200752
0.8118 Intermediate Similarity NPC245866
0.8111 Intermediate Similarity NPC472871
0.8111 Intermediate Similarity NPC170220
0.8111 Intermediate Similarity NPC470656
0.8111 Intermediate Similarity NPC151722
0.8111 Intermediate Similarity NPC107674
0.8111 Intermediate Similarity NPC472303
0.8111 Intermediate Similarity NPC141497
0.8101 Intermediate Similarity NPC160817
0.8095 Intermediate Similarity NPC473420
0.8095 Intermediate Similarity NPC3915
0.8095 Intermediate Similarity NPC263272
0.8095 Intermediate Similarity NPC103754
0.8095 Intermediate Similarity NPC267691
0.8095 Intermediate Similarity NPC142244
0.8095 Intermediate Similarity NPC471898
0.8095 Intermediate Similarity NPC274050
0.8095 Intermediate Similarity NPC162632
0.8095 Intermediate Similarity NPC201912
0.8095 Intermediate Similarity NPC474484
0.8095 Intermediate Similarity NPC38350
0.8095 Intermediate Similarity NPC221647
0.8095 Intermediate Similarity NPC40228
0.809 Intermediate Similarity NPC198818
0.809 Intermediate Similarity NPC48010
0.809 Intermediate Similarity NPC469400
0.809 Intermediate Similarity NPC477782
0.809 Intermediate Similarity NPC472866
0.8072 Intermediate Similarity NPC215843
0.8072 Intermediate Similarity NPC327674
0.8072 Intermediate Similarity NPC477371
0.8068 Intermediate Similarity NPC470629
0.8068 Intermediate Similarity NPC290690
0.8068 Intermediate Similarity NPC182797
0.8068 Intermediate Similarity NPC40552
0.8068 Intermediate Similarity NPC181225
0.8068 Intermediate Similarity NPC117122
0.8068 Intermediate Similarity NPC246708
0.8068 Intermediate Similarity NPC16377
0.8068 Intermediate Similarity NPC1753
0.8068 Intermediate Similarity NPC474512
0.8068 Intermediate Similarity NPC104560
0.8068 Intermediate Similarity NPC17733
0.8068 Intermediate Similarity NPC52169
0.8068 Intermediate Similarity NPC473242
0.8068 Intermediate Similarity NPC474511
0.8065 Intermediate Similarity NPC471717
0.8049 Intermediate Similarity NPC68828
0.8049 Intermediate Similarity NPC74995
0.8049 Intermediate Similarity NPC66105
0.8049 Intermediate Similarity NPC165711
0.8046 Intermediate Similarity NPC55309
0.8046 Intermediate Similarity NPC194417
0.8046 Intermediate Similarity NPC325594
0.8046 Intermediate Similarity NPC28252
0.8046 Intermediate Similarity NPC73038
0.8046 Intermediate Similarity NPC470955
0.8046 Intermediate Similarity NPC72638
0.8043 Intermediate Similarity NPC301534
0.8043 Intermediate Similarity NPC250757
0.8043 Intermediate Similarity NPC456
0.8043 Intermediate Similarity NPC471039
0.8043 Intermediate Similarity NPC472941
0.8025 Intermediate Similarity NPC476844
0.8023 Intermediate Similarity NPC329043
0.8023 Intermediate Similarity NPC321187
0.8023 Intermediate Similarity NPC227132
0.8023 Intermediate Similarity NPC85774
0.8023 Intermediate Similarity NPC214043
0.8023 Intermediate Similarity NPC59453
0.8023 Intermediate Similarity NPC58841
0.8023 Intermediate Similarity NPC476412

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC215893 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
0.8214 Intermediate Similarity NPD3667 Approved
0.8023 Intermediate Similarity NPD3665 Phase 1
0.8023 Intermediate Similarity NPD3133 Approved
0.8023 Intermediate Similarity NPD3666 Approved
0.8023 Intermediate Similarity NPD4786 Approved
0.7931 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD4623 Approved
0.7841 Intermediate Similarity NPD4519 Discontinued
0.7841 Intermediate Similarity NPD3618 Phase 1
0.7802 Intermediate Similarity NPD7515 Phase 2
0.7791 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7789 Intermediate Similarity NPD7640 Approved
0.7789 Intermediate Similarity NPD7639 Approved
0.7717 Intermediate Similarity NPD6399 Phase 3
0.7684 Intermediate Similarity NPD7638 Approved
0.7667 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD7334 Approved
0.764 Intermediate Similarity NPD6409 Approved
0.764 Intermediate Similarity NPD5330 Approved
0.764 Intermediate Similarity NPD7146 Approved
0.764 Intermediate Similarity NPD6684 Approved
0.764 Intermediate Similarity NPD7521 Approved
0.7586 Intermediate Similarity NPD4223 Phase 3
0.7586 Intermediate Similarity NPD4221 Approved
0.7582 Intermediate Similarity NPD5328 Approved
0.7582 Intermediate Similarity NPD4753 Phase 2
0.7579 Intermediate Similarity NPD6084 Phase 2
0.7579 Intermediate Similarity NPD6083 Phase 2
0.7529 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4788 Approved
0.7473 Intermediate Similarity NPD5737 Approved
0.7473 Intermediate Similarity NPD6672 Approved
0.7473 Intermediate Similarity NPD6903 Approved
0.7447 Intermediate Similarity NPD7748 Approved
0.7444 Intermediate Similarity NPD5279 Phase 3
0.7419 Intermediate Similarity NPD6079 Approved
0.7416 Intermediate Similarity NPD3668 Phase 3
0.7416 Intermediate Similarity NPD4197 Approved
0.7368 Intermediate Similarity NPD5695 Phase 3
0.734 Intermediate Similarity NPD4202 Approved
0.7333 Intermediate Similarity NPD5329 Approved
0.7326 Intermediate Similarity NPD3617 Approved
0.732 Intermediate Similarity NPD5696 Approved
0.7303 Intermediate Similarity NPD5362 Discontinued
0.7294 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD4688 Approved
0.7253 Intermediate Similarity NPD4689 Approved
0.7253 Intermediate Similarity NPD4138 Approved
0.7253 Intermediate Similarity NPD6098 Approved
0.7253 Intermediate Similarity NPD4693 Phase 3
0.7253 Intermediate Similarity NPD5205 Approved
0.7253 Intermediate Similarity NPD4690 Approved
0.7245 Intermediate Similarity NPD6404 Discontinued
0.7234 Intermediate Similarity NPD5284 Approved
0.7234 Intermediate Similarity NPD8035 Phase 2
0.7234 Intermediate Similarity NPD5281 Approved
0.7234 Intermediate Similarity NPD8034 Phase 2
0.7216 Intermediate Similarity NPD7902 Approved
0.7204 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5210 Approved
0.7188 Intermediate Similarity NPD4629 Approved
0.7176 Intermediate Similarity NPD6942 Approved
0.7176 Intermediate Similarity NPD7339 Approved
0.7159 Intermediate Similarity NPD4695 Discontinued
0.7159 Intermediate Similarity NPD7525 Registered
0.7113 Intermediate Similarity NPD5222 Approved
0.7113 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD5221 Approved
0.7113 Intermediate Similarity NPD4697 Phase 3
0.7111 Intermediate Similarity NPD7154 Phase 3
0.71 Intermediate Similarity NPD5211 Phase 2
0.71 Intermediate Similarity NPD7632 Discontinued
0.7097 Intermediate Similarity NPD5208 Approved
0.7093 Intermediate Similarity NPD6117 Approved
0.7065 Intermediate Similarity NPD5280 Approved
0.7065 Intermediate Similarity NPD4694 Approved
0.7065 Intermediate Similarity NPD5690 Phase 2
0.7065 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD7128 Approved
0.7059 Intermediate Similarity NPD5739 Approved
0.7059 Intermediate Similarity NPD6675 Approved
0.7059 Intermediate Similarity NPD6402 Approved
0.7053 Intermediate Similarity NPD5693 Phase 1
0.7053 Intermediate Similarity NPD7637 Suspended
0.7041 Intermediate Similarity NPD5173 Approved
0.7041 Intermediate Similarity NPD4755 Approved
0.7037 Intermediate Similarity NPD4224 Phase 2
0.7021 Intermediate Similarity NPD6673 Approved
0.7021 Intermediate Similarity NPD6080 Approved
0.7021 Intermediate Similarity NPD6904 Approved
0.7011 Intermediate Similarity NPD6116 Phase 1
0.7 Intermediate Similarity NPD4269 Approved
0.7 Intermediate Similarity NPD4270 Approved
0.699 Remote Similarity NPD5701 Approved
0.699 Remote Similarity NPD5697 Approved
0.6989 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6988 Remote Similarity NPD3698 Phase 2
0.6988 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4137 Phase 3
0.6988 Remote Similarity NPD3699 Clinical (unspecified phase)
0.697 Remote Similarity NPD4225 Approved
0.6961 Remote Similarity NPD5141 Approved
0.6932 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6932 Remote Similarity NPD6114 Approved
0.6932 Remote Similarity NPD6697 Approved
0.6932 Remote Similarity NPD6118 Approved
0.6932 Remote Similarity NPD6115 Approved
0.6923 Remote Similarity NPD6686 Approved
0.6923 Remote Similarity NPD6011 Approved
0.6923 Remote Similarity NPD7320 Approved
0.6923 Remote Similarity NPD6881 Approved
0.6923 Remote Similarity NPD6899 Approved
0.6914 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6907 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6907 Remote Similarity NPD7900 Approved
0.6905 Remote Similarity NPD4747 Approved
0.6905 Remote Similarity NPD4789 Approved
0.6905 Remote Similarity NPD4245 Approved
0.6905 Remote Similarity NPD4244 Approved
0.6905 Remote Similarity NPD4691 Approved
0.69 Remote Similarity NPD5285 Approved
0.69 Remote Similarity NPD4696 Approved
0.69 Remote Similarity NPD5286 Approved
0.69 Remote Similarity NPD4700 Approved
0.6889 Remote Similarity NPD4139 Approved
0.6889 Remote Similarity NPD4692 Approved
0.6881 Remote Similarity NPD7115 Discovery
0.6875 Remote Similarity NPD6411 Approved
0.6867 Remote Similarity NPD3621 Clinical (unspecified phase)
0.686 Remote Similarity NPD6926 Approved
0.686 Remote Similarity NPD6924 Approved
0.6857 Remote Similarity NPD6373 Approved
0.6857 Remote Similarity NPD6372 Approved
0.6857 Remote Similarity NPD6013 Approved
0.6857 Remote Similarity NPD6012 Approved
0.6857 Remote Similarity NPD6014 Approved
0.6854 Remote Similarity NPD7645 Phase 2
0.6854 Remote Similarity NPD4195 Approved
0.6854 Remote Similarity NPD6929 Approved
0.6842 Remote Similarity NPD6051 Approved
0.6837 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6832 Remote Similarity NPD5223 Approved
0.6824 Remote Similarity NPD6081 Approved
0.6824 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6824 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6824 Remote Similarity NPD4243 Approved
0.6809 Remote Similarity NPD3573 Approved
0.6804 Remote Similarity NPD5778 Approved
0.6804 Remote Similarity NPD5779 Approved
0.6792 Remote Similarity NPD6883 Approved
0.6792 Remote Similarity NPD7102 Approved
0.6792 Remote Similarity NPD7290 Approved
0.6782 Remote Similarity NPD3702 Approved
0.6782 Remote Similarity NPD8039 Approved
0.6778 Remote Similarity NPD4819 Approved
0.6778 Remote Similarity NPD6931 Approved
0.6778 Remote Similarity NPD6930 Phase 2
0.6778 Remote Similarity NPD4821 Approved
0.6778 Remote Similarity NPD4252 Approved
0.6778 Remote Similarity NPD4820 Approved
0.6778 Remote Similarity NPD7332 Phase 2
0.6778 Remote Similarity NPD4822 Approved
0.6774 Remote Similarity NPD5363 Approved
0.6774 Remote Similarity NPD1694 Approved
0.6771 Remote Similarity NPD5207 Approved
0.6771 Remote Similarity NPD5785 Approved
0.6771 Remote Similarity NPD5692 Phase 3
0.6768 Remote Similarity NPD7614 Phase 1
0.6765 Remote Similarity NPD5225 Approved
0.6765 Remote Similarity NPD5224 Approved
0.6765 Remote Similarity NPD4633 Approved
0.6765 Remote Similarity NPD5226 Approved
0.6742 Remote Similarity NPD4271 Approved
0.6742 Remote Similarity NPD4268 Approved
0.6739 Remote Similarity NPD5332 Approved
0.6739 Remote Similarity NPD5331 Approved
0.6735 Remote Similarity NPD6001 Approved
0.6729 Remote Similarity NPD8130 Phase 1
0.6729 Remote Similarity NPD6847 Approved
0.6729 Remote Similarity NPD6617 Approved
0.6729 Remote Similarity NPD6649 Approved
0.6729 Remote Similarity NPD6650 Approved
0.6729 Remote Similarity NPD6869 Approved
0.6729 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6705 Remote Similarity NPD6933 Approved
0.6703 Remote Similarity NPD4790 Discontinued
0.6702 Remote Similarity NPD5786 Approved
0.6701 Remote Similarity NPD5694 Approved
0.6701 Remote Similarity NPD6050 Approved
0.6699 Remote Similarity NPD5174 Approved
0.6699 Remote Similarity NPD4754 Approved
0.6699 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4785 Approved
0.6667 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD6882 Approved
0.6667 Remote Similarity NPD4784 Approved
0.6667 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD6101 Approved

Structure

External Identifiers

PubChem CID   71722009
ChEMBL   CHEMBL3358080
ZINC  

Physicochemical Properties

Molecular Weight:  318.22
ALogP:  0.1776
MLogP:  3.33
XLogP:  4.505
# Rotatable Bonds:  6
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  23

Download Data

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Structure MOL file  
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Biological Activities  
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