NP-MRD: Showing NP-Card for JBIR-83 (NP0009300)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:42:57 UTC

Updated at

2021-07-15 17:02:52 UTC

NP-MRD ID

NP0009300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-83

Provided By

NPAtlas

Description

JBIR-83 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. JBIR-83 is found in Streptomyces. JBIR-83 was first documented in 2010 (PMID: 20551986). Based on a literature review very few articles have been published on JBIR-83.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

 89 94  0  0  0  0            999 V2000
    6.1838    3.2751   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    2.5741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    1.3993   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1449    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.1821    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.1012   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    4.3816   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2158   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    4.7687   -0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    4.6232    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638    5.8142    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.5834    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.2734   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.2508   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    4.5626    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    4.8666    2.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    3.8978   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    4.4234   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    2.9854   -2.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.7673   -1.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4047    0.8945   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9932   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1653   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6364   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.2930    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1583    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2542    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.9123    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.9170    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.0052    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -3.0142    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -4.1704    1.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.9844    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -4.1551    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1523   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -3.0279   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.1496   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.4692   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.6292   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.5668   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.1352   -2.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8342   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.4995   -2.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4255   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.1752    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1610   -3.4815    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085   -4.0555    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -4.5109   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.3621    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.5101    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.2481    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.0155    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7365    0.0198    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    4.1159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.6660   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.5615   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    3.6571    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5495    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    6.3637    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.4272    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    4.6070    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.2252   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8743   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    1.5195   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2471   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.2626   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.1518    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0547    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.7289    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -4.6917    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.5039    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -5.0581    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -5.0775   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -3.8801   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3738   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.5661    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.3128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.3082    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -4.4749    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.9061    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -4.1577   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -4.9995   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -5.3848   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2790   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.0903    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4328    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.0251    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6  2  2  0  0  0  0
 16 12  1  0  0  0  0
 27 22  1  0  0  0  0
 36 28  1  0  0  0  0
 41 37  1  0  0  0  0
 52  4  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  1  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 15 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  1  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 40 75  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  1  0  0  0
 46 78  1  1  0  0  0
 47 79  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
 48 84  1  0  0  0  0
 51 85  1  0  0  0  0
 52 86  1  1  0  0  0
 53 87  1  0  0  0  0
 53 88  1  0  0  0  0
 53 89  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    6.1838    3.2751   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    2.5741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    1.3993   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1449    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.1821    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.1012   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    4.3816   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2158   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    4.7687   -0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    4.6232    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638    5.8142    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.5834    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.2734   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.2508   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    4.5626    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    4.8666    2.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    3.8978   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    4.4234   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    2.9854   -2.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.7673   -1.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4047    0.8945   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9932   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1653   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6364   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.2930    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1583    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2542    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.9123    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.9170    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.0052    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -3.0142    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -4.1704    1.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.9844    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -4.1551    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1523   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -3.0279   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.1496   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.4692   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.6292   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.5668   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.1352   -2.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8342   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.4995   -2.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4255   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.1752    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1610   -3.4815    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085   -4.0555    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -4.5109   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.3621    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.5101    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.2481    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.0155    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7365    0.0198    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    4.1159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.6660   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.5615   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    3.6571    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5495    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    6.3637    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.4272    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    4.6070    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.2252   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8743   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    1.5195   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2471   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.2626   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.1518    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0547    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.7289    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -4.6917    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.5039    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -5.0581    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -5.0775   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -3.8801   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3738   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.5661    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.3128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.3082    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -4.4749    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.9061    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -4.1577   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -4.9995   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -5.3848   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2790   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.0903    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4328    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.0251    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  6  2  2  0
 16 12  1  0
 27 22  1  0
 36 28  1  0
 41 37  1  0
 52  4  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
 15 62  1  0
 19 63  1  0
 20 64  1  1
 21 65  1  0
 21 66  1  0
 21 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 40 75  1  0
 44 76  1  0
 45 77  1  1
 46 78  1  1
 47 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
 51 85  1  0
 52 86  1  1
 53 87  1  0
 53 88  1  0
 53 89  1  0
M  END


  Mrv1652307012120313D          

 89 94  0  0  0  0            999 V2000
    6.1838    3.2751   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    2.5741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    1.3993   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1449    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.1821    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.1012   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    4.3816   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2158   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    4.7687   -0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    4.6232    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638    5.8142    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.5834    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.2734   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.2508   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    4.5626    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    4.8666    2.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    3.8978   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    4.4234   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    2.9854   -2.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.7673   -1.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4047    0.8945   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9932   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1653   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6364   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.2930    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1583    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2542    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.9123    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.9170    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.0052    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -3.0142    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -4.1704    1.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.9844    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -4.1551    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1523   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -3.0279   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.1496   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.4692   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.6292   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.5668   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.1352   -2.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8342   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.4995   -2.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4255   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.1752    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1610   -3.4815    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085   -4.0555    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -4.5109   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.3621    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.5101    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.2481    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.0155    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7365    0.0198    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    4.1159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.6660   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.5615   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    3.6571    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5495    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    6.3637    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.4272    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    4.6070    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.2252   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8743   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    1.5195   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2471   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.2626   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.1518    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0547    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.7289    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -4.6917    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.5039    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -5.0581    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -5.0775   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -3.8801   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3738   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.5661    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.3128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.3082    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -4.4749    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.9061    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -4.1577   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -4.9995   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -5.3848   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2790   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.0903    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4328    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.0251    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6  2  2  0  0  0  0
 16 12  1  0  0  0  0
 27 22  1  0  0  0  0
 36 28  1  0  0  0  0
 41 37  1  0  0  0  0
 52  4  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  1  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 15 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  1  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 40 75  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  1  0  0  0
 46 78  1  1  0  0  0
 47 79  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
 48 84  1  0  0  0  0
 51 85  1  0  0  0  0
 52 86  1  1  0  0  0
 53 87  1  0  0  0  0
 53 88  1  0  0  0  0
 53 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C3=NC(=C(O3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C(O3)C([H])([H])[H])C2=N1)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N10O7S2/c1-12(2)22-29(48)37-14(4)32-44-24(17(7)51-32)30(49)38-15(5)33-40-20(10-52-33)27(46)36-13(3)31-43-23(16(6)50-31)25-18(8-9-19(39-25)26(35)45)34-41-21(11-53-34)28(47)42-22/h8-15,22H,1-7H3,(H2,35,45)(H,36,46)(H,37,48)(H,38,49)(H,42,47)/t13-,14+,15+,22+/m1/s1

> <INCHI_KEY>
AXGXWZOMAVYANF-UHFFFAOYSA-N

> <FORMULA>
C34H36N10O7S2

> <MOLECULAR_WEIGHT>
760.85

> <EXACT_MASS>
760.220985887

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
77.15604306777715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12R,19S,26S,29S)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.8936931476666672

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.567418859731895

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.442102374044117

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7487536524669155

> <JCHEM_POLAR_SURFACE_AREA>
250.22000000000003

> <JCHEM_REFRACTIVITY>
200.58110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,19S,26S,29S)-29-isopropyl-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    6.1838    3.2751   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    2.5741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    1.3993   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1449    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.1821    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.1012   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    4.3816   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2158   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    4.7687   -0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    4.6232    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638    5.8142    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.5834    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.2734   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.2508   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    4.5626    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    4.8666    2.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    3.8978   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    4.4234   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    2.9854   -2.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.7673   -1.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4047    0.8945   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9932   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1653   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6364   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.2930    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1583    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2542    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.9123    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.9170    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.0052    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -3.0142    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -4.1704    1.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.9844    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -4.1551    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1523   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -3.0279   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.1496   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.4692   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.6292   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.5668   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.1352   -2.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8342   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.4995   -2.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4255   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.1752    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1610   -3.4815    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085   -4.0555    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -4.5109   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.3621    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.5101    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.2481    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.0155    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7365    0.0198    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    4.1159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.6660   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.5615   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    3.6571    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5495    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    6.3637    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.4272    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    4.6070    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.2252   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8743   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    1.5195   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2471   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.2626   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.1518    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0547    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.7289    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -4.6917    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.5039    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -5.0581    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -5.0775   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -3.8801   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3738   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.5661    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.3128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.3082    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -4.4749    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.9061    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -4.1577   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -4.9995   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -5.3848   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2790   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.0903    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4328    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.0251    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  6  2  2  0
 16 12  1  0
 27 22  1  0
 36 28  1  0
 41 37  1  0
 52  4  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
 15 62  1  0
 19 63  1  0
 20 64  1  1
 21 65  1  0
 21 66  1  0
 21 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 40 75  1  0
 44 76  1  0
 45 77  1  1
 46 78  1  1
 47 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
 51 85  1  0
 52 86  1  1
 53 87  1  0
 53 88  1  0
 53 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.184   3.275  -1.889  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.234   2.574  -0.973  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.360   1.399  -0.421  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.314   1.145   0.313  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.487   2.182   0.233  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.029   3.101  -0.566  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.381   4.382  -0.878  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.994   5.216  -1.637  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.114   4.769  -0.398  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.703   4.623   0.972  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.164   5.814   1.787  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.188   4.583   0.985  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.505   4.273  -0.088  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.811   4.251  -0.043  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.397   4.563   1.162  0.00  0.00           C+0
HETATM   16  S   UNK     0      -1.028   4.867   2.147  0.00  0.00           S+0
HETATM   17  C   UNK     0      -2.572   3.898  -1.279  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.699   4.423  -1.490  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.084   2.985  -2.248  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.397   1.767  -1.970  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.405   0.895  -3.202  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.103   0.993  -0.863  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.694  -0.165  -1.126  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.234  -0.636  -0.001  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.945   0.293   0.973  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.368   0.158   2.398  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.264   1.254   0.407  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.982  -1.912   0.034  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.113  -1.917   0.814  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.886  -3.005   0.922  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.083  -3.014   1.746  0.00  0.00           C+0
HETATM   32  N   UNK     0      -7.895  -4.170   1.855  0.00  0.00           N+0
HETATM   33  O   UNK     0      -7.447  -1.984   2.401  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.556  -4.155   0.244  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.402  -4.152  -0.551  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.605  -3.028  -0.661  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.410  -3.150  -1.515  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.315  -2.469  -1.359  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.280  -2.629  -2.146  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.428  -3.567  -3.152  0.00  0.00           C+0
HETATM   41  S   UNK     0      -2.021  -4.135  -2.889  0.00  0.00           S+0
HETATM   42  C   UNK     0       0.963  -1.834  -1.931  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.592  -1.500  -2.999  0.00  0.00           O+0
HETATM   44  N   UNK     0       1.499  -1.426  -0.719  0.00  0.00           N+0
HETATM   45  C   UNK     0       1.843  -2.175   0.458  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.161  -3.482   0.645  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.708  -4.056   1.966  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.434  -4.511  -0.402  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.338  -2.362   0.510  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.846  -3.510   0.600  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.205  -1.248   0.459  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.905  -0.016   1.164  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.737   0.020   2.436  0.00  0.00           C+0
HETATM   54  H   UNK     0       6.704   4.116  -1.390  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.618   3.666  -2.753  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.965   2.562  -2.219  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.435   5.190  -1.103  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.033   3.657   1.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.728   6.550   1.178  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.319   6.364   2.236  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.791   5.427   2.616  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.472   4.607   1.429  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.244   3.225  -3.265  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.367   1.874  -1.616  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.500   1.520  -4.137  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.520   0.247  -3.290  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.336   0.263  -3.217  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.450  -0.152   2.424  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.173   1.055   2.986  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.826  -0.729   2.817  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.229  -4.692   1.028  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.159  -4.504   2.795  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.145  -5.058   0.297  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.179  -5.077  -1.067  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.286  -3.880  -3.934  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.710  -0.374  -0.625  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.622  -1.566   1.369  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.083  -3.313   0.861  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.286  -3.308   2.531  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.896  -4.475   2.596  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.390  -4.906   1.765  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.009  -4.158  -1.273  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.468  -5.000  -0.685  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.043  -5.385  -0.015  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.114  -1.279  -0.103  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.839   0.090   1.412  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.674   0.540   2.235  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.146   0.433   3.278  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.987  -1.025   2.706  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    2                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11   12   58                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   62                                                  
CONECT   16   15   12                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   63                                                  
CONECT   20   19   21   22   64                                             
CONECT   21   20   65   66   67                                             
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   68   69   70                                             
CONECT   27   25   22                                                       
CONECT   28   24   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   71   72                                                  
CONECT   33   31                                                            
CONECT   34   30   35   73                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   37   28                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   37                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   76                                                  
CONECT   45   44   46   49   77                                             
CONECT   46   45   47   48   78                                             
CONECT   47   46   79   80   81                                             
CONECT   48   46   82   83   84                                             
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   85                                                  
CONECT   52   51   53    4   86                                             
CONECT   53   52   87   88   89                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   15                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   40                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   47                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   48                                                            
CONECT   84   48                                                            
CONECT   85   51                                                            
CONECT   86   52                                                            
CONECT   87   53                                                            
CONECT   88   53                                                            
CONECT   89   53                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
    6.1838    3.2751   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    2.5741   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    1.3993   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.1449    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.1821    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.1012   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    4.3816   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    5.2158   -1.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    4.7687   -0.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    4.6232    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638    5.8142    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.5834    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    4.2734   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.2508   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    4.5626    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    4.8666    2.1473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    3.8978   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    4.4234   -1.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    2.9854   -2.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    1.7673   -1.9699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4047    0.8945   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9932   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.1653   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.6364   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452    0.2930    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.1583    2.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    1.2542    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.9123    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.9170    0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.0052    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -3.0142    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -4.1704    1.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -1.9844    2.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -4.1551    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -4.1523   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -3.0279   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -3.1496   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -2.4692   -1.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.6292   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.5668   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -4.1352   -2.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8342   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.4995   -2.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4255   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.1752    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1610   -3.4815    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7085   -4.0555    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -4.5109   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.3621    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.5101    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.2481    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.0155    1.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7365    0.0198    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    4.1159   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    3.6660   -2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.5615   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1902   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    3.6571    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5495    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    6.3637    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    5.4272    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    4.6070    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.2252   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8743   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    1.5195   -4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.2471   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    0.2626   -3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499   -0.1518    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.0547    2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.7289    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -4.6917    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -4.5039    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -5.0581    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -5.0775   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -3.8801   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3738   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.5661    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.3128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.3082    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -4.4749    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.9061    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -4.1577   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -4.9995   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -5.3848   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1140   -1.2790   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.0903    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.5399    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.4328    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -1.0251    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  6  2  2  0
 16 12  1  0
 27 22  1  0
 36 28  1  0
 41 37  1  0
 52  4  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  9 57  1  0
 10 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
 15 62  1  0
 19 63  1  0
 20 64  1  1
 21 65  1  0
 21 66  1  0
 21 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 32 71  1  0
 32 72  1  0
 34 73  1  0
 35 74  1  0
 40 75  1  0
 44 76  1  0
 45 77  1  1
 46 78  1  1
 47 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
 51 85  1  0
 52 86  1  1
 53 87  1  0
 53 88  1  0
 53 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆N₁₀O₇S₂

Average Mass

760.8500 Da

Monoisotopic Mass

760.22099 Da

IUPAC Name

(12R,19S,26S,29S)-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

Traditional Name

(12R,19S,26S,29S)-29-isopropyl-9,12,19,23,26-pentamethyl-14,21,28,31-tetraoxo-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(N)=O)C2=C(C)OC(=N2)C(C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=C(C)OC(=N2)C(C)NC1=O

InChI Identifier

InChI=1S/C34H36N10O7S2/c1-12(2)22-29(48)37-14(4)32-44-24(17(7)51-32)30(49)38-15(5)33-40-20(10-52-33)27(46)36-13(3)31-43-23(16(6)50-31)25-18(8-9-19(39-25)26(35)45)34-41-21(11-53-34)28(47)42-22/h8-15,22H,1-7H3,(H2,35,45)(H,36,46)(H,37,48)(H,38,49)(H,42,47)

InChI Key

AXGXWZOMAVYANF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	20551986

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Alpha-amino acid or derivatives
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Pyridine
Azole
Oxazole
Heteroaromatic compound
Thiazole
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.99	ALOGPS
logP	1.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	250.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	200.58 m³·mol⁻¹	ChemAxon
Polarizability	77.16 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	No	ChemAxon

External Links

NPAtlas ID

NPA024761

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46918947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takagi M, Motohashi K, Nagai A, Hashimoto J, Shin-Ya K: JBIR-83 and JBIR-84, new promothiocin derivatives, isolated from Streptomyces sp. RI19. J Antibiot (Tokyo). 2010 Jul;63(7):405-8. doi: 10.1038/ja.2010.66. Epub 2010 Jun 16. [PubMed:20551986 ]

Showing NP-Card for JBIR-83 (NP0009300)

MOL for NP0009300 (JBIR-83)

3D MOL for NP0009300 (JBIR-83)

3D SDF for NP0009300 (JBIR-83)

3D-SDF for NP0009300 (JBIR-83)

PDB for NP0009300 (JBIR-83)

3D PDB for NP0009300 (JBIR-83)

SMILES for NP0009300 (JBIR-83)

INCHI for NP0009300 (JBIR-83)

Structure for NP0009300 (JBIR-83)

3D Structure for NP0009300 (JBIR-83)