NP-MRD: Showing NP-Card for Archerine (NP0025451)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:34:32 UTC

Updated at

2021-06-29 23:50:25 UTC

NP-MRD ID

NP0025451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Archerine

Provided By

JEOL Database JEOL Logo

Description

Archerine is found in Aplysina archeri. It was first documented in 2001 (Ciminiello, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 90 95  0  0  0  0            999 V2000
    0.7789   -1.3415   -6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5560   -5.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.3802   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0518   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.8477   -3.8532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9405   -1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7339   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.9991   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239   -2.5862   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7566   -3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -3.5262   -4.4926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.6831   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3583   -0.8750    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.2744    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0114    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3421    2.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    1.2307    3.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    1.6402    4.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800    2.7140    3.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2592    2.6672    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3103    3.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.0211    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    3.5121    3.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    2.2414    2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0135    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.1639    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5688    1.3710   -0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0377    0.7456   -1.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7053    1.2050   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.3904   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.1396   -3.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.7699   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5142   -1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.0865   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    3.3507   -3.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    4.6236   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.6098   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    6.2184   -3.8974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    3.3417   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.4042   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    3.3973   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.1786   -3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.5179   -3.9734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.1258   -4.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4680    2.0476   -5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.5240   -3.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2817    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1549    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.3229    1.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.1344    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -3.1053    1.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.9253    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.0851    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8822    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0018   -5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.5403   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.5539   -5.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7764   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9421   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.8819   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.2142   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6181   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3440    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6718    4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.1045    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.7514    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.0387    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    3.7037    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.5820    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.8904    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.1265    4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    3.2801    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.5161    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.4489   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.9645   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.9982   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.3446   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.6553   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.5691   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.2646   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4732   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    3.4480   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2074   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.6078   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.1042   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    4.5592   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0296    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.1715    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.9344    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.0262    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
 32 30  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 30 29  1  0  0  0  0
 20 19  1  0  0  0  0
  8  6  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  2  0  0  0  0
 17 16  1  0  0  0  0
 28 27  1  0  0  0  0
 16 14  1  0  0  0  0
 10  3  1  0  0  0  0
 14 13  1  0  0  0  0
 32 46  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 35 46  1  0  0  0  0
 35 34  1  1  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 30 31  2  0  0  0  0
 44 45  1  0  0  0  0
  4  6  1  0  0  0  0
 42 43  1  0  0  0  0
 26 47  1  0  0  0  0
 39 40  1  0  0  0  0
 47 48  2  0  0  0  0
 40 41  1  0  0  0  0
 35 44  1  0  0  0  0
 37 38  1  0  0  0  0
 36 37  2  0  0  0  0
 50 51  1  0  0  0  0
 37 39  1  0  0  0  0
 22 23  1  0  0  0  0
 39 42  2  0  0  0  0
 14 15  2  0  0  0  0
 13 12  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 12  1  0  0  0  0
  8 54  1  1  0  0  0
 54 53  1  0  0  0  0
 53 13  2  0  0  0  0
 50 52  2  0  0  0  0
  6  7  1  0  0  0  0
 52 47  1  0  0  0  0
  4  5  1  0  0  0  0
 25 20  2  0  0  0  0
  3  2  1  0  0  0  0
 42 44  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  9 60  1  0  0  0  0
  6 58  1  1  0  0  0
 36 79  1  0  0  0  0
 44 83  1  1  0  0  0
 29 78  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 73  1  6  0  0  0
 48 87  1  0  0  0  0
 49 88  1  0  0  0  0
 21 70  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 16 63  1  0  0  0  0
 46 85  1  0  0  0  0
 46 86  1  0  0  0  0
 45 84  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 51 89  1  0  0  0  0
 51 90  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
  7 59  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    0.7789   -1.3415   -6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5560   -5.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.3802   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0518   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.8477   -3.8532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9405   -1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7339   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.9991   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239   -2.5862   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7566   -3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -3.5262   -4.4926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.6831   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -0.8750    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.2744    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0114    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3421    2.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    1.2307    3.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    1.6402    4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.7140    3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.6672    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3103    3.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.0211    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    3.5121    3.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    2.2414    2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0135    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.1639    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5688    1.3710   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.7456   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.2050   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.3904   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.1396   -3.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.7699   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5142   -1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.0865   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    3.3507   -3.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    4.6236   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.6098   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    6.2184   -3.8974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    3.3417   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.4042   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    3.3973   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.1786   -3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.5179   -3.9734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.1258   -4.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4680    2.0476   -5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.5240   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2817    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1549    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.3229    1.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.1344    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -3.1053    1.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.9253    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.0851    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8822    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0018   -5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.5403   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.5539   -5.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7764   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9421   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.8819   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.2142   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6181   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3440    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6718    4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.1045    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.7514    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.0387    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    3.7037    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.5820    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.8904    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.1265    4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    3.2801    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.5161    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.4489   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.9645   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.9982   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.3446   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.6553   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.5691   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.2646   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4732   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    3.4480   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2074   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.6078   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.1042   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    4.5592   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0296    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.1715    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.9344    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.0262    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 32 30  1  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
 22 24  2  0
 24 25  1  0
 30 29  1  0
 20 19  1  0
  8  6  1  0
 19 18  1  0
 29 28  1  0
 18 17  1  0
  9 10  2  0
 17 16  1  0
 28 27  1  0
 16 14  1  0
 10  3  1  0
 14 13  1  0
 32 46  1  0
 27 26  1  0
 26 25  1  0
  3  4  2  0
 35 46  1  0
 35 34  1  1
 34 33  1  0
 33 32  2  0
 30 31  2  0
 44 45  1  0
  4  6  1  0
 42 43  1  0
 26 47  1  0
 39 40  1  0
 47 48  2  0
 40 41  1  0
 35 44  1  0
 37 38  1  0
 36 37  2  0
 50 51  1  0
 37 39  1  0
 22 23  1  0
 39 42  2  0
 14 15  2  0
 13 12  1  0
 48 49  1  0
 49 50  1  0
  8 12  1  0
  8 54  1  1
 54 53  1  0
 53 13  2  0
 50 52  2  0
  6  7  1  0
 52 47  1  0
  4  5  1  0
 25 20  2  0
  3  2  1  0
 42 44  1  0
  2  1  1  0
 10 11  1  0
  9 60  1  0
  6 58  1  1
 36 79  1  0
 44 83  1  1
 29 78  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 26 73  1  6
 48 87  1  0
 49 88  1  0
 21 70  1  0
 19 68  1  0
 19 69  1  0
 18 66  1  0
 18 67  1  0
 17 64  1  0
 17 65  1  0
 16 63  1  0
 46 85  1  0
 46 86  1  0
 45 84  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 51 89  1  0
 51 90  1  0
 23 71  1  0
 23 72  1  0
 12 61  1  0
 12 62  1  0
  7 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
M  END


  Mrv1652306192119343D          

 90 95  0  0  0  0            999 V2000
    0.7789   -1.3415   -6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5560   -5.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.3802   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0518   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.8477   -3.8532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9405   -1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7339   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.9991   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239   -2.5862   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7566   -3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -3.5262   -4.4926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.6831   -0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3583   -0.8750    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.2744    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0114    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3421    2.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    1.2307    3.7346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2932    1.6402    4.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800    2.7140    3.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2592    2.6672    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3103    3.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.0211    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    3.5121    3.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    2.2414    2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0135    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.1639    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5688    1.3710   -0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0377    0.7456   -1.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7053    1.2050   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.3904   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.1396   -3.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.7699   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5142   -1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.0865   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    3.3507   -3.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    4.6236   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.6098   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    6.2184   -3.8974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    3.3417   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.4042   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    3.3973   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.1786   -3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.5179   -3.9734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.1258   -4.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4680    2.0476   -5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.5240   -3.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2817    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1549    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.3229    1.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.1344    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -3.1053    1.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.9253    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.0851    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8822    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0018   -5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.5403   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.5539   -5.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7764   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9421   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.8819   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.2142   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6181   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3440    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6718    4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.1045    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.7514    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.0387    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    3.7037    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.5820    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.8904    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.1265    4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    3.2801    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.5161    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.4489   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.9645   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.9982   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.3446   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.6553   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.5691   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.2646   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4732   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    3.4480   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2074   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.6078   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.1042   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    4.5592   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0296    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.1715    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.9344    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.0262    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
 32 30  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 30 29  1  0  0  0  0
 20 19  1  0  0  0  0
  8  6  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  2  0  0  0  0
 17 16  1  0  0  0  0
 28 27  1  0  0  0  0
 16 14  1  0  0  0  0
 10  3  1  0  0  0  0
 14 13  1  0  0  0  0
 32 46  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
  3  4  2  0  0  0  0
 35 46  1  0  0  0  0
 35 34  1  1  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 30 31  2  0  0  0  0
 44 45  1  0  0  0  0
  4  6  1  0  0  0  0
 42 43  1  0  0  0  0
 26 47  1  0  0  0  0
 39 40  1  0  0  0  0
 47 48  2  0  0  0  0
 40 41  1  0  0  0  0
 35 44  1  0  0  0  0
 37 38  1  0  0  0  0
 36 37  2  0  0  0  0
 50 51  1  0  0  0  0
 37 39  1  0  0  0  0
 22 23  1  0  0  0  0
 39 42  2  0  0  0  0
 14 15  2  0  0  0  0
 13 12  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 12  1  0  0  0  0
  8 54  1  1  0  0  0
 54 53  1  0  0  0  0
 53 13  2  0  0  0  0
 50 52  2  0  0  0  0
  6  7  1  0  0  0  0
 52 47  1  0  0  0  0
  4  5  1  0  0  0  0
 25 20  2  0  0  0  0
  3  2  1  0  0  0  0
 42 44  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  9 60  1  0  0  0  0
  6 58  1  1  0  0  0
 36 79  1  0  0  0  0
 44 83  1  1  0  0  0
 29 78  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 73  1  6  0  0  0
 48 87  1  0  0  0  0
 49 88  1  0  0  0  0
 21 70  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 16 63  1  0  0  0  0
 46 85  1  0  0  0  0
 46 86  1  0  0  0  0
 45 84  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 51 89  1  0  0  0  0
 51 90  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
  7 59  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(Br)=C(OC([H])([H])[H])C(Br)=C([H])[C@]11ON=C(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C2=C(N=C(N([H])[H])N2[H])[C@@]([H])(C2=C([H])N([H])C(=N2)N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)C2=NO[C@]3(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]3([H])O[H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36Br4N10O8/c1-51-23-14(33)8-31(25(47)20(23)35)10-17(45-53-31)27(49)39-6-3-4-16-22(44-30(38)42-16)13(19-12-41-29(37)43-19)5-7-40-28(50)18-11-32(54-46-18)9-15(34)24(52-2)21(36)26(32)48/h8-9,12-13,25-26,47-48H,3-7,10-11H2,1-2H3,(H,39,49)(H,40,50)(H3,37,41,43)(H3,38,42,44)/t13-,25+,26+,31-,32-/m1/s1

> <INCHI_KEY>
OFFATAQJRNDHGP-NTPYOUGBSA-N

> <FORMULA>
C32H36Br4N10O8

> <MOLECULAR_WEIGHT>
1008.318

> <EXACT_MASS>
1003.94511

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
82.81269068054307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,10R)-N-(3-{2-amino-4-[(1R)-1-(2-amino-1H-imidazol-4-yl)-3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propyl]-1H-imidazol-5-yl}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
0.695357425333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.546707305050244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.029032361358936

> <JCHEM_PKA_STRONGEST_BASIC>
8.955753294956024

> <JCHEM_POLAR_SURFACE_AREA>
269.7

> <JCHEM_REFRACTIVITY>
214.15199999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,10R)-N-(3-{2-amino-5-[(1R)-1-(2-amino-1H-imidazol-4-yl)-3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propyl]-3H-imidazol-4-yl}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    0.7789   -1.3415   -6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5560   -5.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.3802   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0518   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.8477   -3.8532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9405   -1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7339   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.9991   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239   -2.5862   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7566   -3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -3.5262   -4.4926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.6831   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -0.8750    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.2744    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0114    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3421    2.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    1.2307    3.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    1.6402    4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.7140    3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.6672    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3103    3.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.0211    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    3.5121    3.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    2.2414    2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0135    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.1639    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5688    1.3710   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.7456   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.2050   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.3904   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.1396   -3.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.7699   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5142   -1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.0865   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    3.3507   -3.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    4.6236   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.6098   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    6.2184   -3.8974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    3.3417   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.4042   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    3.3973   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.1786   -3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.5179   -3.9734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.1258   -4.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4680    2.0476   -5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.5240   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2817    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1549    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.3229    1.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.1344    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -3.1053    1.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.9253    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.0851    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8822    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0018   -5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.5403   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.5539   -5.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7764   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9421   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.8819   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.2142   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6181   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3440    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6718    4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.1045    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.7514    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.0387    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    3.7037    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.5820    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.8904    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.1265    4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    3.2801    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.5161    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.4489   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.9645   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.9982   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.3446   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.6553   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.5691   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.2646   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4732   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    3.4480   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2074   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.6078   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.1042   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    4.5592   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0296    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.1715    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.9344    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.0262    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 32 30  1  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
 22 24  2  0
 24 25  1  0
 30 29  1  0
 20 19  1  0
  8  6  1  0
 19 18  1  0
 29 28  1  0
 18 17  1  0
  9 10  2  0
 17 16  1  0
 28 27  1  0
 16 14  1  0
 10  3  1  0
 14 13  1  0
 32 46  1  0
 27 26  1  0
 26 25  1  0
  3  4  2  0
 35 46  1  0
 35 34  1  1
 34 33  1  0
 33 32  2  0
 30 31  2  0
 44 45  1  0
  4  6  1  0
 42 43  1  0
 26 47  1  0
 39 40  1  0
 47 48  2  0
 40 41  1  0
 35 44  1  0
 37 38  1  0
 36 37  2  0
 50 51  1  0
 37 39  1  0
 22 23  1  0
 39 42  2  0
 14 15  2  0
 13 12  1  0
 48 49  1  0
 49 50  1  0
  8 12  1  0
  8 54  1  1
 54 53  1  0
 53 13  2  0
 50 52  2  0
  6  7  1  0
 52 47  1  0
  4  5  1  0
 25 20  2  0
  3  2  1  0
 42 44  1  0
  2  1  1  0
 10 11  1  0
  9 60  1  0
  6 58  1  1
 36 79  1  0
 44 83  1  1
 29 78  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 26 73  1  6
 48 87  1  0
 49 88  1  0
 21 70  1  0
 19 68  1  0
 19 69  1  0
 18 66  1  0
 18 67  1  0
 17 64  1  0
 17 65  1  0
 16 63  1  0
 46 85  1  0
 46 86  1  0
 45 84  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 51 89  1  0
 51 90  1  0
 23 71  1  0
 23 72  1  0
 12 61  1  0
 12 62  1  0
  7 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.779  -1.341  -6.041  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.539  -2.556  -5.329  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.685  -2.380  -3.964  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.356  -2.052  -3.171  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -2.099  -1.848  -3.853  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -0.240  -1.940  -1.664  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.890  -0.734  -1.232  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.232  -1.999  -1.119  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.224  -2.586  -2.088  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.974  -2.757  -3.396  0.00  0.00           C+0
HETATM   11 Br   UNK     0       3.289  -3.526  -4.493  0.00  0.00          Br+0
HETATM   12  C   UNK     0       1.775  -0.683  -0.563  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.358  -0.875   0.840  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.365   0.274   1.810  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.336   1.011   1.850  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.243   0.342   2.598  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.148   1.231   3.735  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.293   1.640   4.013  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.780   2.714   3.036  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.259   2.667   2.885  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.134   3.310   3.723  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.404   3.021   3.308  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.466   3.512   3.944  0.00  0.00           N+0
HETATM   24  N   UNK     0      -5.396   2.241   2.259  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.065   2.014   1.967  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.642   1.164   0.794  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.569   1.371  -0.421  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.038   0.746  -1.711  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.705   1.205  -2.026  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.437   2.390  -2.655  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.238   3.140  -3.188  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.979   2.770  -2.619  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.220   2.514  -1.602  0.00  0.00           N+0
HETATM   34  O   UNK     0       1.038   3.087  -1.898  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.093   3.351  -3.324  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.890   4.624  -3.488  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.223   4.610  -3.663  0.00  0.00           C+0
HETATM   38 Br   UNK     0       4.155   6.218  -3.897  0.00  0.00          Br+0
HETATM   39  C   UNK     0       3.950   3.342  -3.654  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.327   3.404  -3.541  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.729   3.397  -2.170  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.300   2.179  -3.856  0.00  0.00           C+0
HETATM   43 Br   UNK     0       4.157   0.518  -3.973  0.00  0.00          Br+0
HETATM   44  C   UNK     0       1.792   2.126  -4.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.468   2.048  -5.396  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.368   3.524  -3.732  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.496  -0.282   1.198  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.457  -1.155   1.668  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.796  -2.323   1.918  0.00  0.00           N+0
HETATM   50  C   UNK     0      -2.480  -2.134   1.602  0.00  0.00           C+0
HETATM   51  N   UNK     0      -1.585  -3.105   1.768  0.00  0.00           N+0
HETATM   52  N   UNK     0      -2.264  -0.925   1.143  0.00  0.00           N+0
HETATM   53  N   UNK     0       1.057  -2.085   1.195  0.00  0.00           N+0
HETATM   54  O   UNK     0       1.211  -2.882   0.036  0.00  0.00           O+0
HETATM   55  H   UNK     0       1.810  -1.002  -5.904  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.625  -1.540  -7.106  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.082  -0.554  -5.737  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.814  -2.776  -1.239  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.303  -0.942  -0.359  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.187  -2.882  -1.677  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.357   0.214  -1.019  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.869  -0.618  -0.582  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.496  -0.344   2.436  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.540   0.672   4.592  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.792   2.104   3.588  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.937   0.751   3.979  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.365   2.039   5.032  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.466   3.704   3.389  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.317   2.582   2.051  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.898   3.890   4.513  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.438   4.127   4.746  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.388   3.280   3.590  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.642   1.516   0.508  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.702   2.449  -0.588  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.568   0.965  -0.219  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.704   0.998  -2.544  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.001  -0.345  -1.627  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.912   0.655  -1.687  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.357   5.569  -3.440  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.334   4.265  -1.631  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.418   2.473  -1.672  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.822   3.448  -2.141  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.415   1.207  -3.533  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.210   1.608  -5.850  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.631   3.104  -4.704  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.721   4.559  -3.675  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.514  -1.030   1.860  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.193  -3.172   2.290  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.593  -2.934   1.572  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.782  -4.026   2.138  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    8    4    7   58                                             
CONECT    7    6   59                                                       
CONECT    8    9    6   12   54                                             
CONECT    9    8   10   60                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12   13    8   61   62                                             
CONECT   13   14   12   53                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14   63                                                  
CONECT   17   18   16   64   65                                             
CONECT   18   19   17   66   67                                             
CONECT   19   20   18   68   69                                             
CONECT   20   21   19   25                                                  
CONECT   21   20   22   70                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   71   72                                                  
CONECT   24   22   25                                                       
CONECT   25   24   26   20                                                  
CONECT   26   27   25   47   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   29   27   76   77                                             
CONECT   29   30   28   78                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32   30   46   33                                                  
CONECT   33   34   32                                                       
CONECT   34   35   33                                                       
CONECT   35   36   46   34   44                                             
CONECT   36   35   37   79                                                  
CONECT   37   38   36   39                                                  
CONECT   38   37                                                            
CONECT   39   40   37   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   80   81   82                                             
CONECT   42   43   39   44                                                  
CONECT   43   42                                                            
CONECT   44   45   35   42   83                                             
CONECT   45   44   84                                                       
CONECT   46   32   35   85   86                                             
CONECT   47   26   48   52                                                  
CONECT   48   47   49   87                                                  
CONECT   49   48   50   88                                                  
CONECT   50   51   49   52                                                  
CONECT   51   50   89   90                                                  
CONECT   52   50   47                                                       
CONECT   53   54   13                                                       
CONECT   54    8   53                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   36                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   51                                                            
CONECT   90   51                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  190    0
END

RDKit          3D

90 95  0  0  0  0  0  0  0  0999 V2000
    0.7789   -1.3415   -6.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5560   -5.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -2.3802   -3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.0518   -3.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -1.8477   -3.8532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.9405   -1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8895   -0.7339   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -1.9991   -1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239   -2.5862   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7566   -3.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -3.5262   -4.4926 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.6831   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -0.8750    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.2744    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0114    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.3421    2.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    1.2307    3.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    1.6402    4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.7140    3.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.6672    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340    3.3103    3.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.0211    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    3.5121    3.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    2.2414    2.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    2.0135    1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.1639    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5688    1.3710   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.7456   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.2050   -2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    2.3904   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.1396   -3.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.7699   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5142   -1.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    3.0865   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    3.3507   -3.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8897    4.6236   -3.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.6098   -3.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    6.2184   -3.8974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    3.3417   -3.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    3.4042   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    3.3973   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.1786   -3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.5179   -3.9734 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    2.1258   -4.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4680    2.0476   -5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    3.5240   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.2817    1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.1549    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -2.3229    1.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.1344    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -3.1053    1.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.9253    1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.0851    1.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8822    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.0018   -5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.5403   -7.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.5539   -5.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7764   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.9421   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.8819   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.2142   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6181   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -0.3440    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.6718    4.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920    2.1045    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.7514    3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    2.0387    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    3.7037    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.5820    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.8904    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4375    4.1265    4.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    3.2801    3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.5161    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.4489   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    0.9645   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.9982   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.3446   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.6553   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    5.5691   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.2646   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    2.4732   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    3.4480   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2074   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.6078   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    3.1042   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    4.5592   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0296    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -3.1715    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -2.9344    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -4.0262    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 32 30  1  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
 22 24  2  0
 24 25  1  0
 30 29  1  0
 20 19  1  0
  8  6  1  0
 19 18  1  0
 29 28  1  0
 18 17  1  0
  9 10  2  0
 17 16  1  0
 28 27  1  0
 16 14  1  0
 10  3  1  0
 14 13  1  0
 32 46  1  0
 27 26  1  0
 26 25  1  0
  3  4  2  0
 35 46  1  0
 35 34  1  1
 34 33  1  0
 33 32  2  0
 30 31  2  0
 44 45  1  0
  4  6  1  0
 42 43  1  0
 26 47  1  0
 39 40  1  0
 47 48  2  0
 40 41  1  0
 35 44  1  0
 37 38  1  0
 36 37  2  0
 50 51  1  0
 37 39  1  0
 22 23  1  0
 39 42  2  0
 14 15  2  0
 13 12  1  0
 48 49  1  0
 49 50  1  0
  8 12  1  0
  8 54  1  1
 54 53  1  0
 53 13  2  0
 50 52  2  0
  6  7  1  0
 52 47  1  0
  4  5  1  0
 25 20  2  0
  3  2  1  0
 42 44  1  0
  2  1  1  0
 10 11  1  0
  9 60  1  0
  6 58  1  1
 36 79  1  0
 44 83  1  1
 29 78  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 26 73  1  6
 48 87  1  0
 49 88  1  0
 21 70  1  0
 19 68  1  0
 19 69  1  0
 18 66  1  0
 18 67  1  0
 17 64  1  0
 17 65  1  0
 16 63  1  0
 46 85  1  0
 46 86  1  0
 45 84  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 51 89  1  0
 51 90  1  0
 23 71  1  0
 23 72  1  0
 12 61  1  0
 12 62  1  0
  7 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆Br₄N₁₀O₈

Average Mass

1008.3180 Da

Monoisotopic Mass

1003.94511 Da

IUPAC Name

(5S,10R)-N-(3-{2-amino-4-[(1R)-1-(2-amino-1H-imidazol-4-yl)-3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propyl]-1H-imidazol-5-yl}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Traditional Name

(5S,10R)-N-(3-{2-amino-5-[(1R)-1-(2-amino-1H-imidazol-4-yl)-3-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propyl]-3H-imidazol-4-yl}propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(Br)=C(OC([H])([H])[H])C(Br)=C([H])[C@]11ON=C(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C2=C(N=C(N([H])[H])N2[H])[C@@]([H])(C2=C([H])N([H])C(=N2)N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)C2=NO[C@]3(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]3([H])O[H])C2([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C32H36Br4N10O8/c1-51-23-14(33)8-31(25(47)20(23)35)10-17(45-53-31)27(49)39-6-3-4-16-22(44-30(38)42-16)13(19-12-41-29(37)43-19)5-7-40-28(50)18-11-32(54-46-18)9-15(34)24(52-2)21(36)26(32)48/h8-9,12-13,25-26,47-48H,3-7,10-11H2,1-2H3,(H,39,49)(H,40,50)(H3,37,41,43)(H3,38,42,44)/t13-,25+,26+,31-,32-/m1/s1

InChI Key

OFFATAQJRNDHGP-NTPYOUGBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysina archeri	JEOL database	Ciminiello, P., et al, Eur. J. Org. Chem. 2001, 55

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.38	ALOGPS
logP	0.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.7 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	214.15 m³·mol⁻¹	ChemAxon
Polarizability	82.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ciminiello, P., et al. (2001). Ciminiello, P., et al, Eur. J. Org. Chem. 2001, 55. Eur. J. Org. Chem..

Showing NP-Card for Archerine (NP0025451)

MOL for NP0025451 (Archerine)

3D MOL for NP0025451 (Archerine)

3D SDF for NP0025451 (Archerine)

3D-SDF for NP0025451 (Archerine)

PDB for NP0025451 (Archerine)

3D PDB for NP0025451 (Archerine)

SMILES for NP0025451 (Archerine)

INCHI for NP0025451 (Archerine)

Structure for NP0025451 (Archerine)

3D Structure for NP0025451 (Archerine)