Natural Product: NPC472680

Natural Product ID:  NPC472680
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H50O5
Standard InCHIKey:  DEQAWTTZWHYRGD-PMTQRNBPSA-N
Standard InCHI:  InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3/b24-18+/t26-,27-,28-,30-,36+,37?,38+/m1/s1
Canonical SMILES:  C/C(=CC[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CCC=C(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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 = 17600 nM Open TG-GATES in vivo data: Hematology
NPT660 Cell Line SW480 Homo sapiens IC50 = 19100 nM Open TG-GATES in vivo data: Biochemistry
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 14200 nM 19193024
NPT81 Cell Line A549 Homo sapiens IC50 = 13300 nM 19939682
NPT116 Cell Line HL-60 Homo sapiens IC50 = 14500 nM 3754286

  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 NPC472680 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
1.0 High Similarity NPC472679
0.9655 High Similarity NPC472681
0.8908 High Similarity NPC476234
0.8547 High Similarity NPC130591
0.8547 High Similarity NPC234637
0.8482 Intermediate Similarity NPC475939
0.8482 Intermediate Similarity NPC471829
0.8482 Intermediate Similarity NPC472691
0.8482 Intermediate Similarity NPC474866
0.8475 Intermediate Similarity NPC215419
0.8462 Intermediate Similarity NPC471481
0.8448 Intermediate Similarity NPC265513
0.8376 Intermediate Similarity NPC218855
0.8359 Intermediate Similarity NPC471334
0.8347 Intermediate Similarity NPC472698
0.8347 Intermediate Similarity NPC472697
0.8305 Intermediate Similarity NPC470253
0.8268 Intermediate Similarity NPC472678
0.8189 Intermediate Similarity NPC171007
0.8189 Intermediate Similarity NPC190849
0.8189 Intermediate Similarity NPC470648
0.8151 Intermediate Similarity NPC93287
0.813 Intermediate Similarity NPC476645
0.813 Intermediate Similarity NPC202015
0.8125 Intermediate Similarity NPC316553
0.8115 Intermediate Similarity NPC61651
0.8047 Intermediate Similarity NPC470753
0.8047 Intermediate Similarity NPC474106
0.8047 Intermediate Similarity NPC473220
0.8031 Intermediate Similarity NPC472693
0.8031 Intermediate Similarity NPC472694
0.803 Intermediate Similarity NPC203486
0.8 Intermediate Similarity NPC475138
0.7969 Intermediate Similarity NPC294050
0.7969 Intermediate Similarity NPC470765
0.7969 Intermediate Similarity NPC328997
0.7967 Intermediate Similarity NPC80605
0.7967 Intermediate Similarity NPC323440
0.7967 Intermediate Similarity NPC268930
0.7967 Intermediate Similarity NPC222968
0.7953 Intermediate Similarity NPC325740
0.7934 Intermediate Similarity NPC294458
0.7934 Intermediate Similarity NPC471721
0.7917 Intermediate Similarity NPC471189
0.7917 Intermediate Similarity NPC280789
0.7907 Intermediate Similarity NPC146239
0.7907 Intermediate Similarity NPC169913
0.7895 Intermediate Similarity NPC18982
0.7895 Intermediate Similarity NPC126516
0.7895 Intermediate Similarity NPC475346
0.7895 Intermediate Similarity NPC475457
0.7895 Intermediate Similarity NPC475627
0.7895 Intermediate Similarity NPC329913
0.7891 Intermediate Similarity NPC478108
0.7881 Intermediate Similarity NPC472696
0.7881 Intermediate Similarity NPC472701
0.7881 Intermediate Similarity NPC472683
0.7881 Intermediate Similarity NPC472695
0.7863 Intermediate Similarity NPC471186
0.7836 Intermediate Similarity NPC474659
0.7829 Intermediate Similarity NPC275576
0.7826 Intermediate Similarity NPC477468
0.7815 Intermediate Similarity NPC470252
0.7812 Intermediate Similarity NPC328107
0.7805 Intermediate Similarity NPC260886
0.7803 Intermediate Similarity NPC472692
0.7803 Intermediate Similarity NPC472682
0.7797 Intermediate Similarity NPC472699
0.7797 Intermediate Similarity NPC472700
0.7761 Intermediate Similarity NPC48929
0.776 Intermediate Similarity NPC318173
0.7742 Intermediate Similarity NPC469843
0.7727 Intermediate Similarity NPC25736
0.7717 Intermediate Similarity NPC472981
0.771 Intermediate Similarity NPC478165
0.771 Intermediate Similarity NPC478162
0.7692 Intermediate Similarity NPC247976
0.7687 Intermediate Similarity NPC144257
0.7674 Intermediate Similarity NPC85511
0.7656 Intermediate Similarity NPC269923
0.7656 Intermediate Similarity NPC167323
0.7647 Intermediate Similarity NPC100767
0.7638 Intermediate Similarity NPC476225
0.7627 Intermediate Similarity NPC329282
0.7623 Intermediate Similarity NPC471188
0.7609 Intermediate Similarity NPC469681
0.7609 Intermediate Similarity NPC469680
0.7609 Intermediate Similarity NPC471974
0.7591 Intermediate Similarity NPC249817
0.7583 Intermediate Similarity NPC211439
0.7576 Intermediate Similarity NPC115797
0.7576 Intermediate Similarity NPC51448
0.7574 Intermediate Similarity NPC23894
0.7561 Intermediate Similarity NPC143768
0.7556 Intermediate Similarity NPC472656
0.7538 Intermediate Similarity NPC318067
0.7538 Intermediate Similarity NPC140118
0.7538 Intermediate Similarity NPC12881
0.7536 Intermediate Similarity NPC475482
0.7536 Intermediate Similarity NPC22676
0.7536 Intermediate Similarity NPC475957
0.7536 Intermediate Similarity NPC216940
0.7536 Intermediate Similarity NPC198621
0.7521 Intermediate Similarity NPC109514
0.7521 Intermediate Similarity NPC476993
0.752 Intermediate Similarity NPC9274
0.7519 Intermediate Similarity NPC225103
0.7518 Intermediate Similarity NPC469855
0.7518 Intermediate Similarity NPC477874
0.7518 Intermediate Similarity NPC471972
0.7518 Intermediate Similarity NPC471971
0.7518 Intermediate Similarity NPC173569
0.7518 Intermediate Similarity NPC30846
0.75 Intermediate Similarity NPC94751
0.75 Intermediate Similarity NPC317280
0.75 Intermediate Similarity NPC142326
0.75 Intermediate Similarity NPC329387
0.7478 Intermediate Similarity NPC219573
0.7478 Intermediate Similarity NPC185208
0.7466 Intermediate Similarity NPC304876
0.7466 Intermediate Similarity NPC472005
0.7466 Intermediate Similarity NPC242262
0.7466 Intermediate Similarity NPC265395
0.7466 Intermediate Similarity NPC472022
0.7466 Intermediate Similarity NPC472030
0.7466 Intermediate Similarity NPC473414
0.7466 Intermediate Similarity NPC1173
0.7466 Intermediate Similarity NPC256142
0.7466 Intermediate Similarity NPC249471
0.7466 Intermediate Similarity NPC158333
0.7466 Intermediate Similarity NPC237549
0.7466 Intermediate Similarity NPC257213
0.7463 Intermediate Similarity NPC473443
0.7463 Intermediate Similarity NPC472388
0.7445 Intermediate Similarity NPC477893
0.7445 Intermediate Similarity NPC477896
0.7438 Intermediate Similarity NPC470007
0.7438 Intermediate Similarity NPC112903
0.7436 Intermediate Similarity NPC54647
0.7432 Intermediate Similarity NPC469771
0.7431 Intermediate Similarity NPC143685
0.7431 Intermediate Similarity NPC301556
0.7431 Intermediate Similarity NPC266265
0.7431 Intermediate Similarity NPC92293
0.7431 Intermediate Similarity NPC270590
0.7431 Intermediate Similarity NPC471101
0.7426 Intermediate Similarity NPC472437
0.7424 Intermediate Similarity NPC478107
0.7424 Intermediate Similarity NPC470649
0.7415 Intermediate Similarity NPC114410
0.7415 Intermediate Similarity NPC26033
0.7415 Intermediate Similarity NPC112523
0.7415 Intermediate Similarity NPC228204
0.7414 Intermediate Similarity NPC324602
0.7414 Intermediate Similarity NPC239185
0.7414 Intermediate Similarity NPC240042
0.7413 Intermediate Similarity NPC469854
0.7413 Intermediate Similarity NPC469856
0.741 Intermediate Similarity NPC118366
0.741 Intermediate Similarity NPC472395
0.741 Intermediate Similarity NPC472371
0.7407 Intermediate Similarity NPC470278
0.7407 Intermediate Similarity NPC472361
0.7402 Intermediate Similarity NPC152812
0.7395 Intermediate Similarity NPC329556
0.7394 Intermediate Similarity NPC475122
0.7394 Intermediate Similarity NPC111466
0.7394 Intermediate Similarity NPC477209
0.7391 Intermediate Similarity NPC472374
0.7391 Intermediate Similarity NPC472372
0.7379 Intermediate Similarity NPC325032
0.7379 Intermediate Similarity NPC7095
0.7379 Intermediate Similarity NPC477483
0.7376 Intermediate Similarity NPC27518
0.7376 Intermediate Similarity NPC304110
0.7373 Intermediate Similarity NPC128248
0.7373 Intermediate Similarity NPC133809
0.7373 Intermediate Similarity NPC136810
0.7368 Intermediate Similarity NPC59677
0.7361 Intermediate Similarity NPC281717
0.736 Intermediate Similarity NPC196673
0.7357 Intermediate Similarity NPC234548
0.7357 Intermediate Similarity NPC248287
0.7355 Intermediate Similarity NPC83409
0.7355 Intermediate Similarity NPC185763
0.7355 Intermediate Similarity NPC85560
0.7355 Intermediate Similarity NPC244933
0.7353 Intermediate Similarity NPC80599
0.735 Intermediate Similarity NPC134882
0.7347 Intermediate Similarity NPC77719
0.7343 Intermediate Similarity NPC472556
0.7343 Intermediate Similarity NPC472572
0.7343 Intermediate Similarity NPC472575
0.7343 Intermediate Similarity NPC200471
0.7343 Intermediate Similarity NPC471104
0.7343 Intermediate Similarity NPC70403
0.7343 Intermediate Similarity NPC470159
0.7343 Intermediate Similarity NPC472568
0.7343 Intermediate Similarity NPC476973
0.7343 Intermediate Similarity NPC158663

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472680 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
0.8115 Intermediate Similarity NPD7610 Discontinued
0.7983 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD7961 Discontinued
0.7561 Intermediate Similarity NPD7094 Approved
0.7561 Intermediate Similarity NPD6858 Approved
0.748 Intermediate Similarity NPD7009 Phase 2
0.7414 Intermediate Similarity NPD3495 Discontinued
0.7395 Intermediate Similarity NPD1929 Approved
0.7395 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD1930 Approved
0.7311 Intermediate Similarity NPD1932 Approved
0.7308 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD5951 Approved
0.7288 Intermediate Similarity NPD2066 Phase 3
0.7236 Intermediate Similarity NPD2329 Discontinued
0.7222 Intermediate Similarity NPD7236 Approved
0.7217 Intermediate Similarity NPD7631 Approved
0.7206 Intermediate Similarity NPD7008 Discontinued
0.7155 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD7609 Phase 3
0.7099 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD8166 Discontinued
0.7049 Intermediate Similarity NPD1237 Approved
0.698 Remote Similarity NPD7239 Suspended
0.697 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6967 Remote Similarity NPD6647 Phase 2
0.6957 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6917 Remote Similarity NPD4879 Approved
0.6905 Remote Similarity NPD1317 Discontinued
0.6899 Remote Similarity NPD2629 Approved
0.6849 Remote Similarity NPD7003 Approved
0.6846 Remote Similarity NPD3317 Approved
0.6838 Remote Similarity NPD7515 Phase 2
0.6821 Remote Similarity NPD7458 Discontinued
0.6815 Remote Similarity NPD4878 Approved
0.6788 Remote Similarity NPD1470 Approved
0.6783 Remote Similarity NPD650 Approved
0.678 Remote Similarity NPD1088 Approved
0.6759 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6738 Remote Similarity NPD7715 Approved
0.6738 Remote Similarity NPD7714 Approved
0.6733 Remote Similarity NPD6273 Approved
0.6723 Remote Similarity NPD7748 Approved
0.6721 Remote Similarity NPD7798 Approved
0.6716 Remote Similarity NPD3019 Approved
0.6694 Remote Similarity NPD7902 Approved
0.6692 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6691 Remote Similarity NPD7084 Phase 3
0.6667 Remote Similarity NPD1693 Approved
0.6639 Remote Similarity NPD1508 Approved
0.6621 Remote Similarity NPD3299 Clinical (unspecified phase)
0.662 Remote Similarity NPD7713 Phase 3
0.6618 Remote Similarity NPD1201 Approved
0.661 Remote Similarity NPD1089 Approved
0.661 Remote Similarity NPD1086 Approved
0.661 Remote Similarity NPD1090 Approved
0.6593 Remote Similarity NPD2932 Approved
0.6589 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6561 Remote Similarity NPD7058 Phase 2
0.6561 Remote Similarity NPD7057 Phase 3
0.656 Remote Similarity NPD5765 Approved
0.6549 Remote Similarity NPD942 Approved
0.6544 Remote Similarity NPD3026 Approved
0.6544 Remote Similarity NPD3023 Approved
0.6535 Remote Similarity NPD6685 Approved
0.6529 Remote Similarity NPD688 Clinical (unspecified phase)
0.6525 Remote Similarity NPD5347 Phase 2
0.6525 Remote Similarity NPD5346 Phase 2
0.6525 Remote Similarity NPD800 Approved
0.6522 Remote Similarity NPD5157 Phase 1
0.6522 Remote Similarity NPD5159 Phase 2
0.6522 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6519 Remote Similarity NPD3025 Approved
0.6519 Remote Similarity NPD3024 Approved
0.6508 Remote Similarity NPD5909 Discontinued
0.6503 Remote Similarity NPD6663 Approved
0.65 Remote Similarity NPD6007 Clinical (unspecified phase)
0.649 Remote Similarity NPD8165 Discontinued
0.6475 Remote Similarity NPD1989 Approved
0.6475 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6475 Remote Similarity NPD1843 Approved
0.6471 Remote Similarity NPD2345 Approved
0.6463 Remote Similarity NPD5405 Approved
0.6463 Remote Similarity NPD5404 Approved
0.6463 Remote Similarity NPD5408 Approved
0.6463 Remote Similarity NPD5406 Approved
0.6454 Remote Similarity NPD5736 Approved
0.6447 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7900 Approved
0.6446 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6444 Remote Similarity NPD7741 Discontinued
0.6439 Remote Similarity NPD6010 Discontinued
0.6434 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6434 Remote Similarity NPD2182 Approved
0.6423 Remote Similarity NPD1564 Approved
0.6423 Remote Similarity NPD1566 Phase 3
0.6423 Remote Similarity NPD1565 Approved
0.6417 Remote Similarity NPD1239 Approved
0.6417 Remote Similarity NPD6079 Approved
0.6412 Remote Similarity NPD1609 Clinical (unspecified phase)
0.641 Remote Similarity NPD3618 Phase 1
0.6408 Remote Similarity NPD7055 Discontinued
0.6402 Remote Similarity NPD7799 Discontinued
0.6397 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6395 Remote Similarity NPD7305 Phase 1
0.6387 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6382 Remote Similarity NPD7390 Discontinued
0.6377 Remote Similarity NPD6287 Discontinued
0.6356 Remote Similarity NPD4793 Discontinued
0.6356 Remote Similarity NPD1087 Approved
0.635 Remote Similarity NPD4199 Phase 3
0.635 Remote Similarity NPD3095 Discontinued
0.6345 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6333 Remote Similarity NPD3673 Approved
0.6333 Remote Similarity NPD3672 Approved
0.6331 Remote Similarity NPD3972 Approved
0.6328 Remote Similarity NPD5048 Discontinued
0.6324 Remote Similarity NPD3091 Approved
0.6319 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6309 Remote Similarity NPD2346 Discontinued
0.6299 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6299 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6296 Remote Similarity NPD405 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8127 Discontinued
0.6289 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6289 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6284 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6272 Remote Similarity NPD8312 Approved
0.6272 Remote Similarity NPD8313 Approved
0.627 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6268 Remote Similarity NPD2798 Approved
0.6261 Remote Similarity NPD226 Approved
0.626 Remote Similarity NPD6049 Phase 2
0.626 Remote Similarity NPD6048 Clinical (unspecified phase)
0.626 Remote Similarity NPD4629 Approved
0.626 Remote Similarity NPD5210 Approved
0.6259 Remote Similarity NPD6817 Clinical (unspecified phase)
0.625 Remote Similarity NPD6065 Approved
0.625 Remote Similarity NPD5328 Approved
0.625 Remote Similarity NPD7910 Clinical (unspecified phase)
0.625 Remote Similarity NPD7295 Approved
0.625 Remote Similarity NPD164 Approved
0.6232 Remote Similarity NPD7725 Approved
0.6225 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6222 Remote Similarity NPD4198 Discontinued
0.621 Remote Similarity NPD5220 Clinical (unspecified phase)
0.621 Remote Similarity NPD5222 Approved
0.621 Remote Similarity NPD5221 Approved
0.6184 Remote Similarity NPD4628 Phase 3
0.6179 Remote Similarity NPD1563 Approved
0.6179 Remote Similarity NPD1202 Approved
0.6178 Remote Similarity NPD3226 Approved
0.6174 Remote Similarity NPD2799 Discontinued
0.6174 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6168 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6165 Remote Similarity NPD6912 Phase 3
0.6163 Remote Similarity NPD8424 Clinical (unspecified phase)
0.616 Remote Similarity NPD5173 Approved
0.6154 Remote Similarity NPD9491 Approved
0.6154 Remote Similarity NPD6085 Phase 2
0.6154 Remote Similarity NPD8368 Discontinued
0.6154 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6143 Remote Similarity NPD3092 Approved
0.6138 Remote Similarity NPD6966 Discovery
0.6127 Remote Similarity NPD1876 Approved
0.6118 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6116 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6115 Remote Similarity NPD5836 Discontinued
0.6111 Remote Similarity NPD9495 Approved
0.6104 Remote Similarity NPD3300 Phase 2
0.6102 Remote Similarity NPD3665 Phase 1
0.6102 Remote Similarity NPD3666 Approved
0.6102 Remote Similarity NPD3133 Approved
0.6099 Remote Similarity NPD6637 Approved
0.6096 Remote Similarity NPD2313 Discontinued
0.6096 Remote Similarity NPD3764 Approved
0.6094 Remote Similarity NPD2193 Phase 2
0.6094 Remote Similarity NPD2648 Phase 3
0.6093 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6093 Remote Similarity NPD1471 Phase 3
0.6092 Remote Similarity NPD8360 Approved
0.6092 Remote Similarity NPD8361 Approved
0.6092 Remote Similarity NPD8435 Approved
0.609 Remote Similarity NPD3643 Approved
0.609 Remote Similarity NPD3644 Approved
0.609 Remote Similarity NPD3642 Approved
0.6084 Remote Similarity NPD3094 Phase 2
0.608 Remote Similarity NPD4697 Phase 3
0.6077 Remote Similarity NPD1018 Approved
0.6076 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6069 Remote Similarity NPD8434 Phase 2
0.6069 Remote Similarity NPD8150 Discontinued
0.6067 Remote Similarity NPD8485 Approved
0.6066 Remote Similarity NPD9256 Approved
0.6066 Remote Similarity NPD9258 Approved
0.6063 Remote Similarity NPD5286 Approved
0.6063 Remote Similarity NPD4696 Approved
0.6063 Remote Similarity NPD1238 Approved
0.6063 Remote Similarity NPD5285 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581577
ZINC  

Physicochemical Properties

Molecular Weight:  586.37
ALogP:  3.3751
MLogP:  5.09
XLogP:  9.137
# Rotatable Bonds:  18
Polar Surface Area:  88.51
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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