NP-MRD: Showing NP-Card for myrifabine (NP0042823)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:23:39 UTC

Updated at

2021-06-30 00:18:08 UTC

NP-MRD ID

NP0042823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myrifabine

Provided By

JEOL Database JEOL Logo

Description

Myrifabine belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. myrifabine is found in Myrioneuron faberi. It was first documented in 2014 (PMID: 24432813). Based on a literature review very few articles have been published on Myrifabine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102233D          

 95104  0  0  0  0            999 V2000
    0.3805   -2.5009   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1771   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.2298    0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576    0.7031    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8734   -0.0833    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0891    0.8350    0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8988    1.9280    1.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5940    2.6912    1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250    3.8332    2.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0929    4.5185    2.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0966    3.5336    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353    3.0138    3.7144 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4644    4.1239    4.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118    3.8211    5.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1770    2.3679    6.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5965    1.4584    5.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5066    2.1242    3.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4677    1.0143    2.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281    0.2839    2.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.0534    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0945   -0.3900    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9375    0.5345    0.3081 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0555    1.5790    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    2.4423    1.3903 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3825    1.7268    1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5500   -0.5910   -2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502   -1.6159   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.0176   -4.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0971   -1.9990   -5.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5317   -5.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.9996   -3.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -4.4222   -3.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7228   -4.9265   -2.1527 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1875   -6.3178   -2.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2138   -6.8605   -0.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8469   -6.7291   -0.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -5.2882   -0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3698   -4.7674   -1.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2165   -3.4127   -1.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.9777   -3.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9162    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8316    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.2548   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6865    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.2970   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.2442    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.6152    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.4806    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    3.1406    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.5571    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4605    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    4.9527    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    5.3719    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    4.1042    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    5.0154    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    4.3958    5.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0447    5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    4.4732    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1521    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.1598    6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.5498    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.1376    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.7305    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.2720    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.8318    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.6829    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.7072    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.9695    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3879    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5146   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.2358    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.1993    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.2536   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.1930   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.7954   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.6792   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.1229   -4.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.8333   -5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5072   -6.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.3347   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.7380   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.3226   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -5.1019   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -4.4106   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -6.3795   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -6.9612   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -6.3133   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -7.9123   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -7.3966   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -7.0380    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.6630    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -5.2370    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -5.4319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.7155   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
  2 26  1  0  0  0  0
  1 39  1  0  0  0  0
 27 26  1  0  0  0  0
  3  2  1  0  0  0  0
 27 40  1  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 31 40  1  0  0  0  0
  6  7  1  0  0  0  0
 24 23  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  1  0  0  0  0
 33 32  1  0  0  0  0
 33 38  1  0  0  0  0
 11 24  1  0  0  0  0
 14 13  1  0  0  0  0
 24 25  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
 33 34  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 22 23  1  0  0  0  0
  4 43  1  6  0  0  0
 15 16  1  0  0  0  0
  8 50  1  6  0  0  0
 16 17  1  0  0  0  0
 11 55  1  6  0  0  0
 11 10  1  0  0  0  0
 17 64  1  6  0  0  0
  8  9  1  0  0  0  0
 23 72  1  6  0  0  0
  9 10  1  0  0  0  0
 40 95  1  6  0  0  0
  8 25  1  0  0  0  0
 38 94  1  6  0  0  0
 22 21  1  0  0  0  0
 27 76  1  1  0  0  0
 23 18  1  0  0  0  0
  3 42  1  1  0  0  0
 18 19  1  0  0  0  0
 25 73  1  1  0  0  0
 19 20  1  0  0  0  0
 18 65  1  1  0  0  0
 20 21  1  0  0  0  0
 31 83  1  1  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
  1 41  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
M  END

     RDKit          3D

 95104  0  0  0  0  0  0  0  0999 V2000
    0.3805   -2.5009   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1771   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.2298    0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576    0.7031    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8734   -0.0833    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.8350    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.9280    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.6912    1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250    3.8332    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.5185    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    3.5336    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353    3.0138    3.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    4.1239    4.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    3.8211    5.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.3679    6.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.4584    5.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.1242    3.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4677    1.0143    2.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281    0.2839    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.0534    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.3900    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.5345    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.5790    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    2.4423    1.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.7268    1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5500   -0.5910   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.6159   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.0176   -4.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.9990   -5.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5317   -5.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.9996   -3.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -4.4222   -3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -4.9265   -2.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -6.3178   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -6.8605   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.7291   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -5.2882   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -4.7674   -1.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2165   -3.4127   -1.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.9777   -3.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9162    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8316    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.2548   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6865    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.2970   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.2442    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.6152    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.4806    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    3.1406    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.5571    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4605    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    4.9527    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    5.3719    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    4.1042    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    5.0154    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    4.3958    5.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0447    5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    4.4732    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1521    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.1598    6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.5498    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.1376    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.7305    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.2720    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.8318    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.6829    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.7072    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.9695    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3879    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5146   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.2358    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.1993    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.2536   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.1930   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.7954   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.6792   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.1229   -4.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.8333   -5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5072   -6.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.3347   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.7380   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.3226   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -5.1019   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -4.4106   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -6.3795   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -6.9612   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -6.3133   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -7.9123   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -7.3966   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -7.0380    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.6630    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -5.2370    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -5.4319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.7155   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 12 13  1  0
 12 17  1  0
  2 26  1  0
  1 39  1  0
 27 26  1  0
  3  2  1  0
 27 40  1  0
 14 15  1  0
  8  7  1  0
  4  5  1  0
  5  6  1  0
 27 28  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 40  1  0
  6  7  1  0
 24 23  1  0
 12 11  1  0
 17 18  1  0
 31 32  1  0
 40 39  1  0
 39 38  1  0
 33 32  1  0
 33 38  1  0
 11 24  1  0
 14 13  1  0
 24 25  1  0
 22  3  1  0
  3  4  1  0
  4 25  1  0
 33 34  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 22 23  1  0
  4 43  1  6
 15 16  1  0
  8 50  1  6
 16 17  1  0
 11 55  1  6
 11 10  1  0
 17 64  1  6
  8  9  1  0
 23 72  1  6
  9 10  1  0
 40 95  1  6
  8 25  1  0
 38 94  1  6
 22 21  1  0
 27 76  1  1
 23 18  1  0
  3 42  1  1
 18 19  1  0
 25 73  1  1
 19 20  1  0
 18 65  1  1
 20 21  1  0
 31 83  1  1
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 13 56  1  0
 13 57  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
  1 41  1  0
 26 74  1  0
 26 75  1  0
 30 81  1  0
 30 82  1  0
 29 79  1  0
 29 80  1  0
 28 77  1  0
 28 78  1  0
 32 84  1  0
 32 85  1  0
 37 92  1  0
 37 93  1  0
 36 90  1  0
 36 91  1  0
 35 88  1  0
 35 89  1  0
 34 86  1  0
 34 87  1  0
M  END


  Mrv1652306212102233D          

 95104  0  0  0  0            999 V2000
    0.3805   -2.5009   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1771   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.2298    0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576    0.7031    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8734   -0.0833    0.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0891    0.8350    0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8988    1.9280    1.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5940    2.6912    1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250    3.8332    2.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0929    4.5185    2.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0966    3.5336    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353    3.0138    3.7144 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4644    4.1239    4.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118    3.8211    5.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1770    2.3679    6.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5965    1.4584    5.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5066    2.1242    3.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4677    1.0143    2.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281    0.2839    2.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.0534    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0945   -0.3900    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9375    0.5345    0.3081 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0555    1.5790    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    2.4423    1.3903 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3825    1.7268    1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5500   -0.5910   -2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502   -1.6159   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.0176   -4.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0971   -1.9990   -5.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5317   -5.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1750   -2.9996   -3.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -4.4222   -3.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7228   -4.9265   -2.1527 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1875   -6.3178   -2.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2138   -6.8605   -0.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8469   -6.7291   -0.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3550   -5.2882   -0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3698   -4.7674   -1.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2165   -3.4127   -1.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.9777   -3.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9162    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8316    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.2548   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6865    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.2970   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.2442    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.6152    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.4806    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    3.1406    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.5571    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4605    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    4.9527    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    5.3719    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    4.1042    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    5.0154    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    4.3958    5.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0447    5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    4.4732    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1521    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.1598    6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.5498    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.1376    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.7305    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.2720    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.8318    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.6829    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.7072    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.9695    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3879    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5146   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.2358    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.1993    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.2536   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.1930   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.7954   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.6792   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.1229   -4.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.8333   -5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5072   -6.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.3347   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.7380   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.3226   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -5.1019   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -4.4106   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -6.3795   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -6.9612   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -6.3133   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -7.9123   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -7.3966   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -7.0380    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.6630    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -5.2370    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -5.4319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.7155   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
  2 26  1  0  0  0  0
  1 39  1  0  0  0  0
 27 26  1  0  0  0  0
  3  2  1  0  0  0  0
 27 40  1  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 31 40  1  0  0  0  0
  6  7  1  0  0  0  0
 24 23  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  1  0  0  0  0
 33 32  1  0  0  0  0
 33 38  1  0  0  0  0
 11 24  1  0  0  0  0
 14 13  1  0  0  0  0
 24 25  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
 33 34  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 22 23  1  0  0  0  0
  4 43  1  6  0  0  0
 15 16  1  0  0  0  0
  8 50  1  6  0  0  0
 16 17  1  0  0  0  0
 11 55  1  6  0  0  0
 11 10  1  0  0  0  0
 17 64  1  6  0  0  0
  8  9  1  0  0  0  0
 23 72  1  6  0  0  0
  9 10  1  0  0  0  0
 40 95  1  6  0  0  0
  8 25  1  0  0  0  0
 38 94  1  6  0  0  0
 22 21  1  0  0  0  0
 27 76  1  1  0  0  0
 23 18  1  0  0  0  0
  3 42  1  1  0  0  0
 18 19  1  0  0  0  0
 25 73  1  1  0  0  0
 19 20  1  0  0  0  0
 18 65  1  1  0  0  0
 20 21  1  0  0  0  0
 31 83  1  1  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
  1 41  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])N1[C@]23[H])[C@@]1([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])N2[C@]([H])(N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]34[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H55N5/c1-4-18-37-29(13-1)27-12-7-19-38-33(28-11-6-8-23-15-16-31(37)40(34(23)28)35(27)38)26-20-24-9-5-10-25-21-36-17-3-2-14-30(36)39(22-26)32(24)25/h22-25,27-35H,1-21H2/t23-,24-,25-,27-,28+,29-,30-,31-,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
ZHVAOBWUOQGGLM-XNKZGHRNSA-N

> <FORMULA>
C35H55N5

> <MOLECULAR_WEIGHT>
545.86

> <EXACT_MASS>
545.445746791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.85627082708558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,12S,15S,19S,20S,22S,23S)-23-[(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-15-en-15-yl]-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosane

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.961296528

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.400385956426621

> <JCHEM_POLAR_SURFACE_AREA>
16.200000000000003

> <JCHEM_REFRACTIVITY>
162.7462

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,12S,15S,19S,20S,22S,23S)-23-[(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-15-en-15-yl]-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosane

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 95104  0  0  0  0  0  0  0  0999 V2000
    0.3805   -2.5009   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1771   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.2298    0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576    0.7031    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8734   -0.0833    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.8350    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.9280    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.6912    1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250    3.8332    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.5185    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    3.5336    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353    3.0138    3.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    4.1239    4.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    3.8211    5.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.3679    6.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.4584    5.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.1242    3.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4677    1.0143    2.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281    0.2839    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.0534    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.3900    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.5345    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.5790    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    2.4423    1.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.7268    1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5500   -0.5910   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.6159   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.0176   -4.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.9990   -5.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5317   -5.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.9996   -3.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -4.4222   -3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -4.9265   -2.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -6.3178   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -6.8605   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.7291   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -5.2882   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -4.7674   -1.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2165   -3.4127   -1.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.9777   -3.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9162    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8316    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.2548   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6865    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.2970   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.2442    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.6152    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.4806    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    3.1406    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.5571    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4605    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    4.9527    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    5.3719    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    4.1042    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    5.0154    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    4.3958    5.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0447    5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    4.4732    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1521    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.1598    6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.5498    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.1376    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.7305    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.2720    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.8318    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.6829    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.7072    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.9695    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3879    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5146   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.2358    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.1993    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.2536   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.1930   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.7954   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.6792   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.1229   -4.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.8333   -5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5072   -6.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.3347   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.7380   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.3226   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -5.1019   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -4.4106   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -6.3795   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -6.9612   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -6.3133   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -7.9123   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -7.3966   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -7.0380    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.6630    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -5.2370    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -5.4319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.7155   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 12 13  1  0
 12 17  1  0
  2 26  1  0
  1 39  1  0
 27 26  1  0
  3  2  1  0
 27 40  1  0
 14 15  1  0
  8  7  1  0
  4  5  1  0
  5  6  1  0
 27 28  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 40  1  0
  6  7  1  0
 24 23  1  0
 12 11  1  0
 17 18  1  0
 31 32  1  0
 40 39  1  0
 39 38  1  0
 33 32  1  0
 33 38  1  0
 11 24  1  0
 14 13  1  0
 24 25  1  0
 22  3  1  0
  3  4  1  0
  4 25  1  0
 33 34  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 22 23  1  0
  4 43  1  6
 15 16  1  0
  8 50  1  6
 16 17  1  0
 11 55  1  6
 11 10  1  0
 17 64  1  6
  8  9  1  0
 23 72  1  6
  9 10  1  0
 40 95  1  6
  8 25  1  0
 38 94  1  6
 22 21  1  0
 27 76  1  1
 23 18  1  0
  3 42  1  1
 18 19  1  0
 25 73  1  1
 19 20  1  0
 18 65  1  1
 20 21  1  0
 31 83  1  1
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 13 56  1  0
 13 57  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
  1 41  1  0
 26 74  1  0
 26 75  1  0
 30 81  1  0
 30 82  1  0
 29 79  1  0
 29 80  1  0
 28 77  1  0
 28 78  1  0
 32 84  1  0
 32 85  1  0
 37 92  1  0
 37 93  1  0
 36 90  1  0
 36 91  1  0
 35 88  1  0
 35 89  1  0
 34 86  1  0
 34 87  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.381  -2.501  -0.679  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.545  -1.177  -0.835  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.671  -0.230   0.362  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.558   0.703   0.434  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.873  -0.083   0.637  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.089   0.835   0.734  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.899   1.928   1.779  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.594   2.691   1.534  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.425   3.833   2.530  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.093   4.519   2.258  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.097   3.534   2.352  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.335   3.014   3.714  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.464   4.124   4.688  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.312   3.821   5.928  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.177   2.368   6.329  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.596   1.458   5.176  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.507   2.124   3.777  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.468   1.014   2.705  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.828   0.284   2.610  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.273   0.053   1.168  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.095  -0.390   0.307  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.938   0.535   0.308  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.055   1.579   1.338  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.883   2.442   1.390  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.383   1.727   1.570  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.550  -0.591  -2.221  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.950  -1.616  -3.296  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.733  -1.018  -4.699  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.097  -1.999  -5.675  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.232  -2.532  -5.143  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.175  -3.000  -3.675  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.754  -4.422  -3.535  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.723  -4.926  -2.153  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.188  -6.318  -2.111  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.214  -6.861  -0.684  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.847  -6.729  -0.030  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.355  -5.288  -0.126  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.370  -4.767  -1.581  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.217  -3.413  -1.706  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.254  -2.978  -3.113  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.341  -2.916   0.322  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.671  -0.832   1.283  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.640   1.255  -0.515  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.804  -0.687   1.551  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.042  -0.781  -0.191  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.270   1.297  -0.244  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.980   0.244   0.975  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.752   2.615   1.743  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.891   1.481   2.781  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.655   3.141   0.531  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.240   4.557   2.418  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.465   3.461   3.560  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.113   4.953   1.248  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.027   5.372   2.933  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.981   4.104   2.032  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.904   5.015   4.221  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.456   4.396   5.023  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.366   4.045   5.720  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.006   4.473   6.754  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.779   2.152   7.218  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.133   2.160   6.597  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.983   0.550   5.224  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.632   1.138   5.344  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.410   2.731   3.614  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.717   0.272   3.011  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.622   0.832   3.131  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.740  -0.683   3.123  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.062  -0.707   1.144  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.716   0.970   0.759  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.812  -1.388   0.668  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.437  -0.515  -0.727  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.866   2.236   0.989  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.387   1.199   2.535  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.246   0.254  -2.279  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.451  -0.193  -2.428  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.029  -1.795  -3.174  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.696  -0.679  -5.100  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.100  -0.123  -4.648  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.784  -2.833  -5.864  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.067  -1.507  -6.641  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.578  -3.335  -5.805  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.987  -1.738  -5.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.805  -2.323  -3.080  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.199  -5.102  -4.197  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.794  -4.411  -3.885  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.205  -6.380  -2.517  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.552  -6.961  -2.733  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.960  -6.313  -0.094  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.521  -7.912  -0.693  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.132  -7.397  -0.527  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.901  -7.038   1.020  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.997  -4.663   0.509  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.661  -5.237   0.285  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.308  -5.432  -2.140  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.855  -3.716  -3.665  0.00  0.00           H+0
CONECT    1    2   39   41                                                  
CONECT    2    1   26    3                                                  
CONECT    3    2   22    4   42                                             
CONECT    4    5    3   25   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    8    6   48   49                                             
CONECT    8    7   50    9   25                                             
CONECT    9    8   10   51   52                                             
CONECT   10   11    9   53   54                                             
CONECT   11   12   24   55   10                                             
CONECT   12   13   17   11                                                  
CONECT   13   12   14   56   57                                             
CONECT   14   15   13   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   12   18   16   64                                             
CONECT   18   17   23   19   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   19   21   68   69                                             
CONECT   21   22   20   70   71                                             
CONECT   22    3   23   21                                                  
CONECT   23   24   22   72   18                                             
CONECT   24   23   11   25                                                  
CONECT   25   24    4    8   73                                             
CONECT   26    2   27   74   75                                             
CONECT   27   26   40   28   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   30   28   79   80                                             
CONECT   30   31   29   81   82                                             
CONECT   31   30   40   32   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   38   34                                                  
CONECT   34   33   35   86   87                                             
CONECT   35   36   34   88   89                                             
CONECT   36   37   35   90   91                                             
CONECT   37   38   36   92   93                                             
CONECT   38   39   33   37   94                                             
CONECT   39    1   40   38                                                  
CONECT   40   27   31   39   95                                             
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  208    0
END

RDKit          3D

95104  0  0  0  0  0  0  0  0999 V2000
    0.3805   -2.5009   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.1771   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.2298    0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576    0.7031    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8734   -0.0833    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.8350    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.9280    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    2.6912    1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4250    3.8332    2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.5185    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    3.5336    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353    3.0138    3.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    4.1239    4.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    3.8211    5.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.3679    6.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.4584    5.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.1242    3.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4677    1.0143    2.7046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281    0.2839    2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.0534    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -0.3900    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.5345    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.5790    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8833    2.4423    1.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.7268    1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5500   -0.5910   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.6159   -3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329   -1.0176   -4.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.9990   -5.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5317   -5.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -2.9996   -3.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7539   -4.4222   -3.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -4.9265   -2.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -6.3178   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -6.8605   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.7291   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -5.2882   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -4.7674   -1.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2165   -3.4127   -1.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.9777   -3.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3408   -2.9162    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -0.8316    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.2548   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6865    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.7805   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.2970   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.2442    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.6152    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.4806    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    3.1406    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    4.5571    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.4605    3.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    4.9527    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    5.3719    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    4.1042    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    5.0154    4.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    4.3958    5.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0447    5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    4.4732    6.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1521    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.1598    6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.5498    5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.1376    5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.7305    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.2720    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.8318    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -0.6829    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.7072    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    0.9695    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.3879    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.5146   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.2358    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.1993    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.2536   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.1930   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.7954   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.6792   -5.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.1229   -4.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.8333   -5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5072   -6.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -3.3347   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.7380   -5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -2.3226   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -5.1019   -4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -4.4106   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -6.3795   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -6.9612   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -6.3133   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -7.9123   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -7.3966   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -7.0380    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.6630    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -5.2370    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -5.4319   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.7155   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 12 13  1  0
 12 17  1  0
  2 26  1  0
  1 39  1  0
 27 26  1  0
  3  2  1  0
 27 40  1  0
 14 15  1  0
  8  7  1  0
  4  5  1  0
  5  6  1  0
 27 28  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 31 40  1  0
  6  7  1  0
 24 23  1  0
 12 11  1  0
 17 18  1  0
 31 32  1  0
 40 39  1  0
 39 38  1  0
 33 32  1  0
 33 38  1  0
 11 24  1  0
 14 13  1  0
 24 25  1  0
 22  3  1  0
  3  4  1  0
  4 25  1  0
 33 34  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 22 23  1  0
  4 43  1  6
 15 16  1  0
  8 50  1  6
 16 17  1  0
 11 55  1  6
 11 10  1  0
 17 64  1  6
  8  9  1  0
 23 72  1  6
  9 10  1  0
 40 95  1  6
  8 25  1  0
 38 94  1  6
 22 21  1  0
 27 76  1  1
 23 18  1  0
  3 42  1  1
 18 19  1  0
 25 73  1  1
 19 20  1  0
 18 65  1  1
 20 21  1  0
 31 83  1  1
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 13 56  1  0
 13 57  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
  1 41  1  0
 26 74  1  0
 26 75  1  0
 30 81  1  0
 30 82  1  0
 29 79  1  0
 29 80  1  0
 28 77  1  0
 28 78  1  0
 32 84  1  0
 32 85  1  0
 37 92  1  0
 37 93  1  0
 36 90  1  0
 36 91  1  0
 35 88  1  0
 35 89  1  0
 34 86  1  0
 34 87  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₅N₅

Average Mass

545.8600 Da

Monoisotopic Mass

545.44575 Da

IUPAC Name

(5S,6S,12S,15S,19S,20S,22S,23S)-23-[(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-15-en-15-yl]-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosane

Traditional Name

(5S,6S,12S,15S,19S,20S,22S,23S)-23-[(2S,9S,13S,17R)-1,7-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-15-en-15-yl]-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosane

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])N1[C@]23[H])[C@@]1([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])N2[C@]([H])(N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]34[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]23[H]

InChI Identifier

InChI=1S/C35H55N5/c1-4-18-37-29(13-1)27-12-7-19-38-33(28-11-6-8-23-15-16-31(37)40(34(23)28)35(27)38)26-20-24-9-5-10-25-21-36-17-3-2-14-30(36)39(22-26)32(24)25/h22-25,27-35H,1-21H2/t23-,24-,25-,27-,28+,29-,30-,31-,32+,33+,34-,35-/m0/s1

InChI Key

ZHVAOBWUOQGGLM-XNKZGHRNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Mycetia faberi	JEOL database	Cao, M.-M., et al, Org. Lett. 16, 528 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Quinolidine
Pyridopyrimidine
Tetrahydropyridine
Pyrimidine
Pyridine
Piperidine
1,3-diazinane
Azacycle
Enamine
Aminal
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.73	ALOGPS
logP	5.96	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	7.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	162.75 m³·mol⁻¹	ChemAxon
Polarizability	66.86 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30830039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102222898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao MM, Huang SD, Di YT, Yuan CM, Zuo GY, Gu YC, Zhang Y, Hao XJ: Myrifabine, the first dimeric Myrioneuron alkaloid from Myrioneuron faberi. Org Lett. 2014 Jan 17;16(2):528-31. doi: 10.1021/ol403408m. Epub 2013 Dec 26. [PubMed:24432813 ]
Cao, M.-M., et al. (2014). Cao, M.-M., et al, Org. Lett. 16, 528 (2014). Org. Lett..

Showing NP-Card for myrifabine (NP0042823)

MOL for NP0042823 (myrifabine)

3D MOL for NP0042823 (myrifabine)

3D SDF for NP0042823 (myrifabine)

3D-SDF for NP0042823 (myrifabine)

PDB for NP0042823 (myrifabine)

3D PDB for NP0042823 (myrifabine)

SMILES for NP0042823 (myrifabine)

INCHI for NP0042823 (myrifabine)

Structure for NP0042823 (myrifabine)

3D Structure for NP0042823 (myrifabine)