Natural Product: NPC477471

Natural Product ID:  NPC477471
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C76H108O32
Standard InCHIKey:  AFPMUEHLKHIPFM-LRYBQLDVSA-N
Standard InCHI:  InChI=1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20+/t32-,33-,36?,37?,38?,39?,40?,41+,42-,44-,45?,46+,47-,48?,49?,50-,51?,52-,53-,54-,55?,56?,57?,58-,59-,60-,61-,64?,65-,66?,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
Canonical SMILES:  OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@H](C2O[C@@H]2OC(CO)[C@@H](C([C@@H]2OC2O[C@@H](C)C([C@@H](C2OC2O[C@@H](C)[C@@H](C([C@@H]2O)O)O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC[C@]34[C@@]2(C)C[C@H]([C@@]2(C4CC(C)(C)[C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)c2ccccc2)[C@H](O3)O)O)C)C)[C@H](C([C@@H]1O)O)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
NPO22350 Maesa balansae Species Primulaceae Eukaryota Leaves Deo Khe, Dai Tu district, Thai Nguyen province in Vietnam 2000-NOV PMID[15633999]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1021 Organism Leishmania infantum Leishmania infantum IC50 = 0.007 ug/ml 15633999
NPT1021 Organism Leishmania infantum Leishmania infantum IC90 = 0.012 ug/ml 15633999
NPT171 Cell Line MRC5 Homo sapiens CC50 = 0.5 ug/ml 15633999

  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 NPC477471 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 NPC477466
1.0 High Similarity NPC477473
1.0 High Similarity NPC477469
0.9554 High Similarity NPC329960
0.9554 High Similarity NPC295408
0.9554 High Similarity NPC150893
0.9423 High Similarity NPC477467
0.9359 High Similarity NPC477470
0.9359 High Similarity NPC477474
0.9359 High Similarity NPC477472
0.9198 High Similarity NPC102465
0.9177 High Similarity NPC477736
0.9114 High Similarity NPC477735
0.908 High Similarity NPC469420
0.9057 High Similarity NPC471102
0.9057 High Similarity NPC469399
0.9051 High Similarity NPC106895
0.9045 High Similarity NPC69425
0.8994 High Similarity NPC469417
0.8987 High Similarity NPC282239
0.8987 High Similarity NPC472549
0.8987 High Similarity NPC228204
0.8987 High Similarity NPC26033
0.8981 High Similarity NPC477905
0.8976 High Similarity NPC469421
0.8924 High Similarity NPC242262
0.8924 High Similarity NPC265395
0.8924 High Similarity NPC256142
0.8924 High Similarity NPC237549
0.8924 High Similarity NPC473414
0.8924 High Similarity NPC158333
0.8924 High Similarity NPC249471
0.8924 High Similarity NPC472030
0.8924 High Similarity NPC1173
0.8924 High Similarity NPC472022
0.8924 High Similarity NPC304876
0.8924 High Similarity NPC257213
0.8924 High Similarity NPC472005
0.8917 High Similarity NPC329657
0.8909 High Similarity NPC477488
0.8902 High Similarity NPC475198
0.8902 High Similarity NPC475531
0.8902 High Similarity NPC475175
0.8882 High Similarity NPC477623
0.8875 High Similarity NPC472393
0.8868 High Similarity NPC112523
0.8868 High Similarity NPC114410
0.8861 High Similarity NPC472548
0.8841 High Similarity NPC475567
0.8841 High Similarity NPC473557
0.8841 High Similarity NPC473468
0.8812 High Similarity NPC217091
0.8805 High Similarity NPC133430
0.8805 High Similarity NPC469477
0.8805 High Similarity NPC77719
0.8797 High Similarity NPC470153
0.8797 High Similarity NPC471103
0.8797 High Similarity NPC51602
0.879 High Similarity NPC476975
0.878 High Similarity NPC471493
0.8758 High Similarity NPC469771
0.875 High Similarity NPC5115
0.8734 High Similarity NPC254558
0.8734 High Similarity NPC469448
0.8734 High Similarity NPC473214
0.8734 High Similarity NPC470245
0.8734 High Similarity NPC7095
0.8727 High Similarity NPC477491
0.872 High Similarity NPC66193
0.8698 High Similarity NPC13989
0.8671 High Similarity NPC473215
0.8671 High Similarity NPC81698
0.8671 High Similarity NPC92293
0.8671 High Similarity NPC471101
0.8671 High Similarity NPC266265
0.8671 High Similarity NPC301556
0.8671 High Similarity NPC60509
0.8671 High Similarity NPC270590
0.8671 High Similarity NPC250046
0.8667 High Similarity NPC471134
0.8634 High Similarity NPC34066
0.8634 High Similarity NPC469422
0.8634 High Similarity NPC469398
0.8634 High Similarity NPC21410
0.8634 High Similarity NPC473670
0.8616 High Similarity NPC112216
0.8616 High Similarity NPC165260
0.8616 High Similarity NPC161239
0.8616 High Similarity NPC198455
0.8614 High Similarity NPC61891
0.8608 High Similarity NPC281717
0.8606 High Similarity NPC475464
0.8606 High Similarity NPC473641
0.8606 High Similarity NPC475300
0.8606 High Similarity NPC475505
0.8606 High Similarity NPC473797
0.8606 High Similarity NPC475437
0.8599 High Similarity NPC200471
0.8599 High Similarity NPC70403
0.8599 High Similarity NPC472568
0.8599 High Similarity NPC40085
0.8599 High Similarity NPC472572
0.8599 High Similarity NPC476973
0.8599 High Similarity NPC177940
0.8599 High Similarity NPC473088
0.8599 High Similarity NPC158663
0.8599 High Similarity NPC472575
0.8599 High Similarity NPC264270
0.8599 High Similarity NPC29704
0.8599 High Similarity NPC472571
0.8599 High Similarity NPC184817
0.8599 High Similarity NPC171525
0.8599 High Similarity NPC470159
0.8599 High Similarity NPC174982
0.8599 High Similarity NPC471104
0.8599 High Similarity NPC469349
0.8599 High Similarity NPC470157
0.8599 High Similarity NPC96903
0.8598 High Similarity NPC476077
0.8589 High Similarity NPC476784
0.8545 High Similarity NPC165234
0.8545 High Similarity NPC475536
0.8544 High Similarity NPC477737
0.8538 High Similarity NPC124828
0.8535 High Similarity NPC472569
0.8535 High Similarity NPC111466
0.8535 High Similarity NPC70716
0.8535 High Similarity NPC125106
0.8535 High Similarity NPC475759
0.8535 High Similarity NPC241951
0.8535 High Similarity NPC470152
0.8535 High Similarity NPC25768
0.8535 High Similarity NPC476974
0.8535 High Similarity NPC163719
0.8535 High Similarity NPC95265
0.8535 High Similarity NPC57628
0.8535 High Similarity NPC11685
0.8535 High Similarity NPC188865
0.8535 High Similarity NPC472570
0.8535 High Similarity NPC475122
0.8535 High Similarity NPC472573
0.8535 High Similarity NPC95810
0.8512 High Similarity NPC40138
0.8481 Intermediate Similarity NPC127857
0.8481 Intermediate Similarity NPC471100
0.8481 Intermediate Similarity NPC471107
0.848 Intermediate Similarity NPC477617
0.8471 Intermediate Similarity NPC163087
0.8462 Intermediate Similarity NPC469419
0.8457 Intermediate Similarity NPC472657
0.8457 Intermediate Similarity NPC472658
0.8447 Intermediate Similarity NPC469415
0.8447 Intermediate Similarity NPC101043
0.8447 Intermediate Similarity NPC306799
0.8439 Intermediate Similarity NPC176246
0.8434 Intermediate Similarity NPC477190
0.8434 Intermediate Similarity NPC43304
0.8434 Intermediate Similarity NPC477188
0.8434 Intermediate Similarity NPC275477
0.8428 Intermediate Similarity NPC469513
0.8418 Intermediate Similarity NPC470231
0.8408 Intermediate Similarity NPC475513
0.8408 Intermediate Similarity NPC473755
0.8405 Intermediate Similarity NPC469730
0.8405 Intermediate Similarity NPC473632
0.8405 Intermediate Similarity NPC132599
0.8405 Intermediate Similarity NPC473611
0.8385 Intermediate Similarity NPC222102
0.8385 Intermediate Similarity NPC303429
0.8365 Intermediate Similarity NPC472556
0.8354 Intermediate Similarity NPC147217
0.8354 Intermediate Similarity NPC270498
0.8354 Intermediate Similarity NPC246480
0.8354 Intermediate Similarity NPC473673
0.8354 Intermediate Similarity NPC191082
0.8354 Intermediate Similarity NPC475429
0.8354 Intermediate Similarity NPC139067
0.8354 Intermediate Similarity NPC177340
0.8344 Intermediate Similarity NPC219419
0.8344 Intermediate Similarity NPC118080
0.8344 Intermediate Similarity NPC77493
0.8344 Intermediate Similarity NPC291599
0.8344 Intermediate Similarity NPC87448
0.8344 Intermediate Similarity NPC41481
0.8344 Intermediate Similarity NPC27377
0.8344 Intermediate Similarity NPC97947
0.8344 Intermediate Similarity NPC472576
0.8344 Intermediate Similarity NPC16912
0.8343 Intermediate Similarity NPC72783
0.8324 Intermediate Similarity NPC65118
0.8313 Intermediate Similarity NPC474935
0.8302 Intermediate Similarity NPC51314
0.8302 Intermediate Similarity NPC67777
0.8293 Intermediate Similarity NPC155329
0.8293 Intermediate Similarity NPC259144
0.8293 Intermediate Similarity NPC114357
0.8291 Intermediate Similarity NPC182869
0.828 Intermediate Similarity NPC48017
0.828 Intermediate Similarity NPC473060
0.828 Intermediate Similarity NPC43241

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477471 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
0.8304 Intermediate Similarity NPD7799 Discontinued
0.8079 Intermediate Similarity NPD8407 Phase 2
0.8011 Intermediate Similarity NPD8368 Discontinued
0.7912 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7802 Intermediate Similarity NPD8435 Approved
0.7785 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7722 Intermediate Similarity NPD8313 Approved
0.7722 Intermediate Similarity NPD8312 Approved
0.7713 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7705 Intermediate Similarity NPD8361 Approved
0.7705 Intermediate Similarity NPD8360 Approved
0.7697 Intermediate Similarity NPD7236 Approved
0.7692 Intermediate Similarity NPD8434 Phase 2
0.7644 Intermediate Similarity NPD8319 Approved
0.7644 Intermediate Similarity NPD8320 Phase 1
0.7596 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD7239 Suspended
0.7553 Intermediate Similarity NPD8485 Approved
0.7541 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7513 Intermediate Similarity NPD7699 Phase 2
0.7513 Intermediate Similarity NPD7700 Phase 2
0.75 Intermediate Similarity NPD8150 Discontinued
0.7409 Intermediate Similarity NPD7435 Discontinued
0.7375 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7354 Intermediate Similarity NPD6535 Approved
0.7354 Intermediate Similarity NPD6534 Approved
0.7348 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD7808 Phase 3
0.7273 Intermediate Similarity NPD7874 Approved
0.7273 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7257 Intermediate Similarity NPD8455 Phase 2
0.7234 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD7697 Approved
0.7231 Intermediate Similarity NPD7698 Approved
0.7231 Intermediate Similarity NPD7696 Phase 3
0.7228 Intermediate Similarity NPD7251 Discontinued
0.7225 Intermediate Similarity NPD7458 Discontinued
0.7198 Intermediate Similarity NPD7228 Approved
0.7194 Intermediate Similarity NPD7871 Phase 2
0.7194 Intermediate Similarity NPD7870 Phase 2
0.7175 Intermediate Similarity NPD7057 Phase 3
0.7175 Intermediate Similarity NPD7058 Phase 2
0.7174 Intermediate Similarity NPD6797 Phase 2
0.7172 Intermediate Similarity NPD7701 Phase 2
0.7165 Intermediate Similarity NPD6777 Approved
0.7165 Intermediate Similarity NPD6780 Approved
0.7165 Intermediate Similarity NPD6782 Approved
0.7165 Intermediate Similarity NPD6776 Approved
0.7165 Intermediate Similarity NPD6779 Approved
0.7165 Intermediate Similarity NPD6778 Approved
0.7165 Intermediate Similarity NPD6781 Approved
0.7136 Intermediate Similarity NPD8151 Discontinued
0.7135 Intermediate Similarity NPD7240 Approved
0.7135 Intermediate Similarity NPD7685 Pre-registration
0.712 Intermediate Similarity NPD7074 Phase 3
0.7097 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7072 Intermediate Similarity NPD3787 Discontinued
0.7065 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD7783 Phase 2
0.7065 Intermediate Similarity NPD7801 Approved
0.703 Intermediate Similarity NPD8462 Phase 1
0.7027 Intermediate Similarity NPD7472 Approved
0.7025 Intermediate Similarity NPD8328 Phase 3
0.7018 Intermediate Similarity NPD6190 Approved
0.7011 Intermediate Similarity NPD3751 Discontinued
0.7005 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.6989 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6973 Remote Similarity NPD7054 Approved
0.697 Remote Similarity NPD7961 Discontinued
0.6966 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6944 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6944 Remote Similarity NPD7075 Discontinued
0.6943 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6943 Remote Similarity NPD6213 Phase 3
0.6943 Remote Similarity NPD6212 Phase 3
0.6919 Remote Similarity NPD3818 Discontinued
0.691 Remote Similarity NPD37 Approved
0.6899 Remote Similarity NPD8515 Approved
0.6899 Remote Similarity NPD8517 Approved
0.6899 Remote Similarity NPD8516 Approved
0.6893 Remote Similarity NPD8404 Phase 2
0.6889 Remote Similarity NPD4967 Phase 2
0.6889 Remote Similarity NPD4966 Approved
0.6889 Remote Similarity NPD4965 Approved
0.6882 Remote Similarity NPD7266 Discontinued
0.6862 Remote Similarity NPD6559 Discontinued
0.686 Remote Similarity NPD8166 Discontinued
0.686 Remote Similarity NPD4628 Phase 3
0.6855 Remote Similarity NPD5125 Phase 3
0.6855 Remote Similarity NPD5126 Approved
0.6834 Remote Similarity NPD6823 Phase 2
0.6831 Remote Similarity NPD8127 Discontinued
0.6816 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6234 Discontinued
0.6811 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6811 Remote Similarity NPD6166 Phase 2
0.6811 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6798 Remote Similarity NPD6599 Discontinued
0.6792 Remote Similarity NPD8513 Phase 3
0.6791 Remote Similarity NPD5844 Phase 1
0.6778 Remote Similarity NPD7819 Suspended
0.6776 Remote Similarity NPD5494 Approved
0.6757 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6752 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4198 Discontinued
0.6747 Remote Similarity NPD7008 Discontinued
0.674 Remote Similarity NPD5402 Approved
0.6722 Remote Similarity NPD6801 Discontinued
0.6721 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6704 Remote Similarity NPD4380 Phase 2
0.6703 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6688 Remote Similarity NPD2629 Approved
0.6685 Remote Similarity NPD5761 Phase 2
0.6685 Remote Similarity NPD5760 Phase 2
0.6684 Remote Similarity NPD7473 Discontinued
0.6667 Remote Similarity NPD6273 Approved
0.6649 Remote Similarity NPD7199 Phase 2
0.6648 Remote Similarity NPD3817 Phase 2
0.6648 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6634 Remote Similarity NPD7497 Discontinued
0.6629 Remote Similarity NPD6980 Clinical (unspecified phase)
0.662 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6613 Remote Similarity NPD6232 Discontinued
0.661 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6607 Remote Similarity NPD3764 Approved
0.6597 Remote Similarity NPD6765 Approved
0.6597 Remote Similarity NPD6764 Approved
0.6571 Remote Similarity NPD7003 Approved
0.6566 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6959 Discontinued
0.6557 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6554 Remote Similarity NPD6799 Approved
0.6552 Remote Similarity NPD7680 Approved
0.6545 Remote Similarity NPD7736 Approved
0.6543 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6536 Remote Similarity NPD5403 Approved
0.6522 Remote Similarity NPD3882 Suspended
0.6517 Remote Similarity NPD5401 Approved
0.6517 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6512 Remote Similarity NPD7097 Phase 1
0.6506 Remote Similarity NPD7319 Approved
0.6494 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6488 Remote Similarity NPD7999 Approved
0.6484 Remote Similarity NPD7411 Suspended
0.6476 Remote Similarity NPD7930 Approved
0.6464 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6464 Remote Similarity NPD3226 Approved
0.6462 Remote Similarity NPD6784 Approved
0.6462 Remote Similarity NPD6785 Approved
0.6452 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6452 Remote Similarity NPD8059 Phase 3
0.6433 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6432 Remote Similarity NPD7768 Phase 2
0.6425 Remote Similarity NPD2533 Approved
0.6425 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6425 Remote Similarity NPD2532 Approved
0.6425 Remote Similarity NPD2534 Approved
0.6424 Remote Similarity NPD7507 Approved
0.642 Remote Similarity NPD7741 Discontinued
0.6413 Remote Similarity NPD2393 Clinical (unspecified phase)
0.64 Remote Similarity NPD2346 Discontinued
0.6398 Remote Similarity NPD3749 Approved
0.6395 Remote Similarity NPD6355 Discontinued
0.6375 Remote Similarity NPD5951 Approved
0.6374 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6359 Remote Similarity NPD1934 Approved
0.6352 Remote Similarity NPD8133 Approved
0.6343 Remote Similarity NPD5404 Approved
0.6343 Remote Similarity NPD5405 Approved
0.6343 Remote Similarity NPD5406 Approved
0.6343 Remote Similarity NPD5408 Approved
0.6341 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6329 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6328 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6328 Remote Similarity NPD6674 Discontinued
0.6324 Remote Similarity NPD1465 Phase 2
0.6319 Remote Similarity NPD8377 Approved
0.6319 Remote Similarity NPD8294 Approved
0.6289 Remote Similarity NPD969 Suspended
0.628 Remote Similarity NPD8033 Approved
0.628 Remote Similarity NPD8380 Approved
0.628 Remote Similarity NPD8379 Approved
0.628 Remote Similarity NPD8296 Approved
0.628 Remote Similarity NPD8378 Approved
0.628 Remote Similarity NPD8335 Approved
0.6279 Remote Similarity NPD6233 Phase 2
0.6278 Remote Similarity NPD7390 Discontinued
0.6275 Remote Similarity NPD8285 Discontinued
0.6273 Remote Similarity NPD690 Clinical (unspecified phase)
0.6257 Remote Similarity NPD7095 Approved
0.6256 Remote Similarity NPD8090 Clinical (unspecified phase)
0.625 Remote Similarity NPD7028 Phase 2
0.625 Remote Similarity NPD2935 Discontinued
0.6243 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6243 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6242 Remote Similarity NPD6686 Approved
0.6242 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6242 Remote Similarity NPD6370 Approved

Structure

External Identifiers

PubChem CID   44388735
ChEMBL   CHEMBL263931
ZINC  

Physicochemical Properties

Molecular Weight:  1532.68
ALogP:  -6.3764
MLogP:  6.3
XLogP:  7.096
# Rotatable Bonds:  45
Polar Surface Area:  494.88
# H-Bond Aceptor:  32
# H-Bond Donor:  16
# Rings:  13
# Heavy Atoms:  108

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs