NP-MRD: Showing NP-Card for daechuine S3 (NP0031736)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:44:09 UTC

Updated at

2021-06-30 00:00:30 UTC

NP-MRD ID

NP0031736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daechuine S3

Provided By

JEOL Database JEOL Logo

Description

daechuine S3 is found in Paliurus ramossisimus and Zizyphus jujuba var.inermis . daechuine S3 was first documented in 2001 (Lee, S. -S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100443D          

 98100  0  0  0  0            999 V2000
   -0.2056   -6.4491    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -5.1846    1.9124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644   -4.1301    2.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8288   -4.6441    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -2.7765    2.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.6854    2.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.4048    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0397    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.5624    2.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083    1.1321    3.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2168    0.1963    3.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5844   -0.1390    2.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3299   -0.1173    1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.4200    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8424   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.2314   -0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3473    0.4870   -2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.8643   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5444   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5105   -3.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    1.8475   -4.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3632    1.8982   -4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.5389   -5.9667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1092    1.9006   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.6395   -3.4929 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8300    3.5638   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.3861   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.5854   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3326   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.4853   -2.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4520   -3.9003   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.1491    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.6609    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.8065    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    3.1269    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    2.2722    4.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.4625    4.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    3.5071    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1199    5.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.8870    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0349    5.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.2239    5.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5389    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.7945    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -3.8258    4.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -7.1092    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.0061    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -6.2132    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -4.7493    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -5.4679    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.9419    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.0483    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -5.4427    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.8517    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.5606    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.9324    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.3999    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.1383    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.7097    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6597    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.1145    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.6248    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4066   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.0234   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.5324   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7910   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3447   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9311   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.4461   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5025   -6.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.5993   -5.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.3502   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8253   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0555   -7.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    4.5302   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7682   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1725   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5739   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6848   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8951   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.1300   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.8643   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2641   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6746   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -2.5666   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.0452   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9125   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.5187   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -4.3654   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.4564    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0334    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.4869    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    3.4669    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    3.3714    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0031    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2842    6.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.0475    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.7645    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 40 39  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 44  5  1  0  0  0  0
  5  3  1  0  0  0  0
 36 37  1  0  0  0  0
  3  4  1  0  0  0  0
 44 45  2  0  0  0  0
  3  2  1  0  0  0  0
 34 33  2  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 13 14  1  0  0  0  0
 33 40  1  0  0  0  0
 14 16  1  0  0  0  0
 39 36  1  0  0  0  0
 14 15  2  0  0  0  0
 39 41  1  0  0  0  0
 16 17  1  0  0  0  0
 33 32  1  0  0  0  0
 16 28  1  0  0  0  0
 28 30  1  0  0  0  0
  8  7  2  0  0  0  0
 28 29  1  0  0  0  0
 32 10  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
 41 42  2  0  0  0  0
 20 21  1  0  0  0  0
 36 35  2  0  0  0  0
 21 23  1  0  0  0  0
 42 43  1  0  0  0  0
 24 23  1  0  0  0  0
 35 34  1  0  0  0  0
 20 25  1  0  0  0  0
 43 44  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
 11 12  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 43 98  1  0  0  0  0
  5 55  1  6  0  0  0
 40 95  1  0  0  0  0
  9 57  1  6  0  0  0
 10 58  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
  6 56  1  0  0  0  0
  3 51  1  6  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 16 63  1  1  0  0  0
 17 64  1  0  0  0  0
 28 81  1  1  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 20 65  1  1  0  0  0
 21 66  1  6  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -0.2056   -6.4491    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -5.1846    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -4.1301    2.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8288   -4.6441    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -2.7765    2.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.6854    2.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.4048    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0397    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.5624    2.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083    1.1321    3.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2168    0.1963    3.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.1390    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.1173    1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.4200    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8424   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.2314   -0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3473    0.4870   -2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.8643   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5444   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5105   -3.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    1.8475   -4.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3632    1.8982   -4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.5389   -5.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.9006   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.6395   -3.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    3.5638   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.3861   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.5854   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3326   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.4853   -2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -3.9003   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.1491    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.6609    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.8065    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    3.1269    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    2.2722    4.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.4625    4.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    3.5071    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1199    5.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.8870    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0349    5.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.2239    5.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5389    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.7945    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -3.8258    4.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -7.1092    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.0061    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -6.2132    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -4.7493    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -5.4679    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.9419    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.0483    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -5.4427    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.8517    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.5606    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.9324    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.3999    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.1383    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.7097    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6597    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.1145    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.6248    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4066   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.0234   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.5324   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7910   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3447   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9311   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.4461   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5025   -6.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.5993   -5.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.3502   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8253   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0555   -7.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    4.5302   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7682   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1725   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5739   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6848   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8951   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.1300   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.8643   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2641   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6746   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -2.5666   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.0452   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9125   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.5187   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -4.3654   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.4564    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0334    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.4869    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    3.4669    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    3.3714    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0031    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2842    6.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.0475    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.7645    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
 40 39  2  0
  7  6  1  0
  6  5  1  0
 44  5  1  0
  5  3  1  0
 36 37  1  0
  3  4  1  0
 44 45  2  0
  3  2  1  0
 34 33  2  0
  2  1  1  0
 37 38  1  0
 13 14  1  0
 33 40  1  0
 14 16  1  0
 39 36  1  0
 14 15  2  0
 39 41  1  0
 16 17  1  0
 33 32  1  0
 16 28  1  0
 28 30  1  0
  8  7  2  0
 28 29  1  0
 32 10  1  0
 17 18  1  0
  7  9  1  0
 20 18  1  0
  9 10  1  0
 18 19  2  0
 41 42  2  0
 20 21  1  0
 36 35  2  0
 21 23  1  0
 42 43  1  0
 24 23  1  0
 35 34  1  0
 20 25  1  0
 43 44  1  0
 25 26  1  0
 10 11  1  0
 30 31  1  0
 11 12  1  0
 25 27  1  0
 12 13  1  0
 21 22  1  0
 34 90  1  0
 35 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
  5 55  1  6
 40 95  1  0
  9 57  1  6
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
  6 56  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 16 63  1  1
 17 64  1  0
 28 81  1  1
 30 85  1  0
 30 86  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 20 65  1  1
 21 66  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
M  END


  Mrv1652306202100443D          

 98100  0  0  0  0            999 V2000
   -0.2056   -6.4491    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -5.1846    1.9124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644   -4.1301    2.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8288   -4.6441    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -2.7765    2.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.6854    2.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.4048    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0397    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.5624    2.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083    1.1321    3.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2168    0.1963    3.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5844   -0.1390    2.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3299   -0.1173    1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.4200    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8424   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.2314   -0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3473    0.4870   -2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.8643   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5444   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5105   -3.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    1.8475   -4.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3632    1.8982   -4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.5389   -5.9667 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1092    1.9006   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.6395   -3.4929 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8300    3.5638   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.3861   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.5854   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3326   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.4853   -2.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4520   -3.9003   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.1491    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.6609    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.8065    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    3.1269    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    2.2722    4.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.4625    4.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    3.5071    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1199    5.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.8870    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0349    5.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.2239    5.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5389    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.7945    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -3.8258    4.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -7.1092    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.0061    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -6.2132    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -4.7493    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -5.4679    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.9419    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.0483    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -5.4427    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.8517    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.5606    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.9324    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.3999    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.1383    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.7097    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6597    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.1145    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.6248    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4066   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.0234   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.5324   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7910   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3447   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9311   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.4461   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5025   -6.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.5993   -5.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.3502   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8253   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0555   -7.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    4.5302   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7682   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1725   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5739   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6848   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8951   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.1300   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.8643   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2641   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6746   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -2.5666   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.0452   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9125   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.5187   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -4.3654   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.4564    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0334    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.4869    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    3.4669    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    3.3714    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0031    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2842    6.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.0475    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.7645    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 40 39  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 44  5  1  0  0  0  0
  5  3  1  0  0  0  0
 36 37  1  0  0  0  0
  3  4  1  0  0  0  0
 44 45  2  0  0  0  0
  3  2  1  0  0  0  0
 34 33  2  0  0  0  0
  2  1  1  0  0  0  0
 37 38  1  0  0  0  0
 13 14  1  0  0  0  0
 33 40  1  0  0  0  0
 14 16  1  0  0  0  0
 39 36  1  0  0  0  0
 14 15  2  0  0  0  0
 39 41  1  0  0  0  0
 16 17  1  0  0  0  0
 33 32  1  0  0  0  0
 16 28  1  0  0  0  0
 28 30  1  0  0  0  0
  8  7  2  0  0  0  0
 28 29  1  0  0  0  0
 32 10  1  0  0  0  0
 17 18  1  0  0  0  0
  7  9  1  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  2  0  0  0  0
 41 42  2  0  0  0  0
 20 21  1  0  0  0  0
 36 35  2  0  0  0  0
 21 23  1  0  0  0  0
 42 43  1  0  0  0  0
 24 23  1  0  0  0  0
 35 34  1  0  0  0  0
 20 25  1  0  0  0  0
 43 44  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
 11 12  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 43 98  1  0  0  0  0
  5 55  1  6  0  0  0
 40 95  1  0  0  0  0
  9 57  1  6  0  0  0
 10 58  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
  6 56  1  0  0  0  0
  3 51  1  6  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 16 63  1  1  0  0  0
 17 64  1  0  0  0  0
 28 81  1  1  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 20 65  1  1  0  0  0
 21 66  1  6  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C([H])=C(OC([H])([H])[H])C(=C3[H])\C([H])=C([H])/N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15-/t20-,21-,22-,26-,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
SHBIMKKIABDMOU-DWYOPGIUSA-N

> <FORMULA>
C34H53N5O6

> <MOLECULAR_WEIGHT>
627.827

> <EXACT_MASS>
627.399584447

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.18732059171273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(2S,3S)-1-[(3S,7R,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.476301004666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.293469364090637

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.933356671157961

> <JCHEM_PKA_STRONGEST_BASIC>
8.05433307162468

> <JCHEM_POLAR_SURFACE_AREA>
129.31

> <JCHEM_REFRACTIVITY>
173.1003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(2S,3S)-1-[(3S,7R,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -0.2056   -6.4491    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -5.1846    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -4.1301    2.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8288   -4.6441    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -2.7765    2.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.6854    2.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.4048    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0397    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.5624    2.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083    1.1321    3.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2168    0.1963    3.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.1390    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.1173    1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.4200    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8424   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.2314   -0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3473    0.4870   -2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.8643   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5444   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5105   -3.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    1.8475   -4.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3632    1.8982   -4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.5389   -5.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.9006   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.6395   -3.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    3.5638   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.3861   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.5854   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3326   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.4853   -2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -3.9003   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.1491    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.6609    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.8065    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    3.1269    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    2.2722    4.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.4625    4.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    3.5071    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1199    5.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.8870    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0349    5.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.2239    5.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5389    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.7945    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -3.8258    4.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -7.1092    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.0061    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -6.2132    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -4.7493    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -5.4679    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.9419    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.0483    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -5.4427    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.8517    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.5606    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.9324    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.3999    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.1383    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.7097    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6597    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.1145    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.6248    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4066   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.0234   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.5324   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7910   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3447   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9311   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.4461   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5025   -6.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.5993   -5.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.3502   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8253   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0555   -7.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    4.5302   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7682   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1725   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5739   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6848   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8951   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.1300   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.8643   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2641   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6746   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -2.5666   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.0452   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9125   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.5187   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -4.3654   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.4564    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0334    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.4869    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    3.4669    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    3.3714    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0031    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2842    6.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.0475    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.7645    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
 40 39  2  0
  7  6  1  0
  6  5  1  0
 44  5  1  0
  5  3  1  0
 36 37  1  0
  3  4  1  0
 44 45  2  0
  3  2  1  0
 34 33  2  0
  2  1  1  0
 37 38  1  0
 13 14  1  0
 33 40  1  0
 14 16  1  0
 39 36  1  0
 14 15  2  0
 39 41  1  0
 16 17  1  0
 33 32  1  0
 16 28  1  0
 28 30  1  0
  8  7  2  0
 28 29  1  0
 32 10  1  0
 17 18  1  0
  7  9  1  0
 20 18  1  0
  9 10  1  0
 18 19  2  0
 41 42  2  0
 20 21  1  0
 36 35  2  0
 21 23  1  0
 42 43  1  0
 24 23  1  0
 35 34  1  0
 20 25  1  0
 43 44  1  0
 25 26  1  0
 10 11  1  0
 30 31  1  0
 11 12  1  0
 25 27  1  0
 12 13  1  0
 21 22  1  0
 34 90  1  0
 35 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
  5 55  1  6
 40 95  1  0
  9 57  1  6
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
  6 56  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 16 63  1  1
 17 64  1  0
 28 81  1  1
 30 85  1  0
 30 86  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 20 65  1  1
 21 66  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.206  -6.449   1.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.905  -5.185   1.912  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.064  -4.130   2.488  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.829  -4.644   3.715  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.652  -2.777   2.755  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.362  -1.685   2.773  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.089  -0.405   2.356  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.076  -0.040   2.195  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.271   0.562   2.128  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.008   1.132   3.368  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.217   0.196   3.504  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.584  -0.139   2.077  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.330  -0.117   1.352  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.320  -0.420   0.003  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.342  -0.842  -0.549  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.011  -0.231  -0.805  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.347   0.487  -2.028  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.379   1.864  -2.062  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.109   2.544  -1.071  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.820   2.510  -3.406  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.172   1.847  -4.665  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.363   1.898  -4.564  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.649   2.539  -5.967  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.109   1.901  -7.240  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.302   2.640  -3.493  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.830   3.564  -2.487  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.048   1.386  -3.473  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.300  -1.585  -1.061  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.159  -1.333  -1.468  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.016  -2.485  -2.092  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.452  -3.900  -2.149  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.379   1.149   4.644  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.122   1.661   4.707  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.326   2.807   4.067  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.693   3.127   4.103  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.619   2.272   4.723  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.975   2.462   4.737  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.492   3.507   3.924  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.147   1.120   5.368  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.765   0.887   5.440  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.029   0.035   5.846  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.918  -1.224   5.379  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.079  -1.539   4.334  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.645  -2.795   3.969  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.087  -3.826   4.471  0.00  0.00           O+0
HETATM   46  H   UNK     0      -0.926  -7.109   0.935  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.235  -7.006   2.262  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.586  -6.213   0.711  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.443  -4.749   1.061  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.660  -5.468   2.652  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.817  -3.942   1.708  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.156  -5.048   4.476  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.523  -5.443   3.432  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.427  -3.852   4.176  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.289  -2.561   1.885  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.325  -1.932   2.963  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.891   1.400   1.532  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.386   2.138   3.140  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.939  -0.710   4.057  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.043   0.660   4.053  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.071  -1.115   1.980  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.241   0.625   1.645  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.329   0.407  -0.241  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.816  -0.023  -2.764  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.412   3.532  -3.378  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.460   0.791  -4.720  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.834   1.345  -5.382  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.726   2.931  -4.598  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.726   1.446  -3.636  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.742   2.502  -6.026  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.368   3.599  -5.952  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.590   2.350  -8.116  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.312   0.825  -7.258  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.032   2.055  -7.345  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.316   4.530  -2.535  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.890   3.768  -2.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.742   3.172  -1.468  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.100   1.574  -3.717  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.684   0.685  -4.229  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.022   0.895  -2.496  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.279  -2.130  -0.110  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.221  -0.864  -2.456  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.732  -2.264  -1.497  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.658  -0.675  -0.749  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.078  -2.567  -1.843  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.955  -2.045  -3.094  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.571  -3.913  -2.535  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.062  -4.519  -2.816  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.457  -4.365  -1.159  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.358   3.456   3.531  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.010   4.033   3.597  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.176   4.487   4.296  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.584   3.467   3.983  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.211   3.371   2.874  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.389   0.003   5.953  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.721   0.284   6.643  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.470  -2.047   5.825  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.739  -0.765   3.766  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    5    4    2   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    6   44    3   55                                             
CONECT    6    7    5   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   13    7   10   57                                             
CONECT   10   32    9   11   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13    9   14   12                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28   63                                             
CONECT   17   16   18   64                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   65                                             
CONECT   21   20   23   22   66                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   70   71                                             
CONECT   24   23   72   73   74                                             
CONECT   25   20   26   27                                                  
CONECT   26   25   75   76   77                                             
CONECT   27   25   78   79   80                                             
CONECT   28   16   30   29   81                                             
CONECT   29   28   82   83   84                                             
CONECT   30   28   31   85   86                                             
CONECT   31   30   87   88   89                                             
CONECT   32   33   10                                                       
CONECT   33   34   40   32                                                  
CONECT   34   33   35   90                                                  
CONECT   35   36   34   91                                                  
CONECT   36   37   39   35                                                  
CONECT   37   36   38                                                       
CONECT   38   37   92   93   94                                             
CONECT   39   40   36   41                                                  
CONECT   40   39   33   95                                                  
CONECT   41   39   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   44   98                                                  
CONECT   44    5   45   43                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
   -0.2056   -6.4491    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -5.1846    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -4.1301    2.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8288   -4.6441    3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -2.7765    2.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.6854    2.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -0.4048    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0397    2.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.5624    2.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0083    1.1321    3.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2168    0.1963    3.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.1390    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.1173    1.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.4200    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8424   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.2314   -0.8047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3473    0.4870   -2.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    1.8643   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.5444   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.5105   -3.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1716    1.8475   -4.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3632    1.8982   -4.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    2.5389   -5.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.9006   -7.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    2.6395   -3.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    3.5638   -2.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    1.3861   -3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.5854   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3326   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.4853   -2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -3.9003   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.1491    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    1.6609    4.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.8065    4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    3.1269    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    2.2722    4.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.4625    4.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    3.5071    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1199    5.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.8870    5.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    0.0349    5.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -1.2239    5.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.5389    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.7945    3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -3.8258    4.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -7.1092    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -7.0061    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -6.2132    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -4.7493    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -5.4679    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.9419    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -5.0483    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -5.4427    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -3.8517    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -2.5606    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.9324    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.3999    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.1383    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.7097    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6597    4.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.1145    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    0.6248    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4066   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.0234   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    3.5324   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7910   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3447   -5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.9311   -4.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.4461   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5025   -6.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.5993   -5.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.3502   -8.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.8253   -7.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.0555   -7.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    4.5302   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7682   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    3.1725   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5739   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.6848   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.8951   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.1300   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.8643   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -2.2641   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -0.6746   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -2.5666   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -2.0452   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9125   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.5187   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -4.3654   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    3.4564    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0334    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    4.4869    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    3.4669    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    3.3714    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0031    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    0.2842    6.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.0475    5.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.7645    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0
 40 39  2  0
  7  6  1  0
  6  5  1  0
 44  5  1  0
  5  3  1  0
 36 37  1  0
  3  4  1  0
 44 45  2  0
  3  2  1  0
 34 33  2  0
  2  1  1  0
 37 38  1  0
 13 14  1  0
 33 40  1  0
 14 16  1  0
 39 36  1  0
 14 15  2  0
 39 41  1  0
 16 17  1  0
 33 32  1  0
 16 28  1  0
 28 30  1  0
  8  7  2  0
 28 29  1  0
 32 10  1  0
 17 18  1  0
  7  9  1  0
 20 18  1  0
  9 10  1  0
 18 19  2  0
 41 42  2  0
 20 21  1  0
 36 35  2  0
 21 23  1  0
 42 43  1  0
 24 23  1  0
 35 34  1  0
 20 25  1  0
 43 44  1  0
 25 26  1  0
 10 11  1  0
 30 31  1  0
 11 12  1  0
 25 27  1  0
 12 13  1  0
 21 22  1  0
 34 90  1  0
 35 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
  5 55  1  6
 40 95  1  0
  9 57  1  6
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
  6 56  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 16 63  1  1
 17 64  1  0
 28 81  1  1
 30 85  1  0
 30 86  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 20 65  1  1
 21 66  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃N₅O₆

Average Mass

627.8270 Da

Monoisotopic Mass

627.39958 Da

IUPAC Name

(2S,3S)-N-[(2S,3S)-1-[(3S,7R,10S,13Z)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C([H])=C(OC([H])([H])[H])C(=C3[H])\C([H])=C([H])/N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15-/t20-,21-,22-,26-,27-,28-,29-,30+/m0/s1

InChI Key

SHBIMKKIABDMOU-DWYOPGIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Paliurus ramossisimus	JEOL database	Lee, S. -S., et al, Phytochemistry 58, 1271 (2001)
Zizyphus jujuba var.inermis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.69	ALOGPS
logP	3.48	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.1 m³·mol⁻¹	ChemAxon
Polarizability	69.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lee, S. -S., et al. (2001). Lee, S. -S., et al, Phytochemistry 58, 1271 (2001) . Phytochem..

Showing NP-Card for daechuine S3 (NP0031736)

MOL for NP0031736 (daechuine S3)

3D MOL for NP0031736 (daechuine S3)

3D SDF for NP0031736 (daechuine S3)

3D-SDF for NP0031736 (daechuine S3)

PDB for NP0031736 (daechuine S3)

3D PDB for NP0031736 (daechuine S3)

SMILES for NP0031736 (daechuine S3)

INCHI for NP0031736 (daechuine S3)

Structure for NP0031736 (daechuine S3)

3D Structure for NP0031736 (daechuine S3)