NP-MRD: Showing NP-Card for Citrinadin C (NP0013096)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:34:00 UTC

Updated at

2021-07-15 17:13:33 UTC

NP-MRD ID

NP0013096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrinadin C

Provided By

NPAtlas

Description

Citrinadin C is found in Pseudoalteromonas sp. OT59. Based on a literature review very few articles have been published on (2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106553D          

 94 99  0  0  0  0            999 V2000
   -9.4205   -0.7424   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569    0.3912   -1.8090 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6261    0.8800   -1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5304   -0.0930   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -1.2211   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.0370   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9177   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583   -1.3441    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9361    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0402    0.4173    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.9107    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4550    1.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5009   -1.6745    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -2.6618   -0.3958 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7436   -3.4871   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.8040    0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213   -0.6732    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9884    0.3568    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7360    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.8709    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.0075    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -0.0547   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    1.0479    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    2.0083    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1164   -0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9023    2.3861   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.9919    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9428    1.5601    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    2.9339    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -1.1071   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.1160   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.0645   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0250   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0135   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076   -0.3367   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5370   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2770   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2042    0.6922    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3091   -1.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8554   -0.2593   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0574   -0.6251   -1.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9847    1.3687    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7464    1.8617    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.4558    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -0.7099   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.7885   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -1.6758   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818    1.1216   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.7599   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.8149   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.9344    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4579    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.6610    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.6146    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1963    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.3998    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.7694    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.4377    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.2075    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.0501   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.4533   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -3.8106   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.8011    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6697    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.7397    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.2596   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    1.2358   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999    2.3822    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    0.6766    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    2.3852    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    3.6183    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135    3.6273    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -1.1584   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.9351   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.9167   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.2377   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3915   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0557   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.7770   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.9835   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9211    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.5261    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.2527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.5200   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.8519    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2269   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.4742   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    0.5088    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    2.7509    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.1949    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.1023    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.1458    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228    2.8056   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    3.2967    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41  7  1  0  0  0  0
 40 11  1  0  0  0  0
 37 13  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 27 25  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  7 50  1  6  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 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
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 20 65  1  0  0  0  0
 25 66  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  1  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  1  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -9.4205   -0.7424   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569    0.3912   -1.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    0.8800   -1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5304   -0.0930   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -1.2211   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.0370   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9177   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583   -1.3441    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9361    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0402    0.4173    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.9107    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4550    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.6745    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -2.6618   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.4871   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.8040    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.6732    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9884    0.3568    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7360    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.8709    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.0075    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -0.0547   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    1.0479    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    2.0083    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1164   -0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9023    2.3861   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.9919    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9428    1.5601    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    2.9339    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -1.1071   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.1160   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.0645   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0250   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0135   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076   -0.3367   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5370   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2770   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2042    0.6922    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3091   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.2593   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0574   -0.6251   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9847    1.3687    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7464    1.8617    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.4558    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -0.7099   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.7885   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -1.6758   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818    1.1216   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.7599   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.8149   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.9344    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4579    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.6610    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.6146    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1963    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.3998    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.7694    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.4377    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.2075    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.0501   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.4533   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -3.8106   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.8011    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6697    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.7397    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.2596   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    1.2358   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999    2.3822    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    0.6766    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    2.3852    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    3.6183    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135    3.6273    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -1.1584   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.9351   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.9167   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.2377   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3915   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0557   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.7770   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.9835   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9211    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.5261    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.2527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.5200   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.8519    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2269   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.4742   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    0.5088    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    2.7509    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.1949    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.1023    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.1458    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228    2.8056   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    3.2967    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  1  6
 34 36  1  0
 34 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
  3 42  1  0
 42 43  1  0
 42 44  1  0
 41  7  1  0
 40 11  1  0
 37 13  1  0
 33 17  1  0
 33 21  1  0
 27 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 25 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
M  END


  Mrv1652307042106553D          

 94 99  0  0  0  0            999 V2000
   -9.4205   -0.7424   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569    0.3912   -1.8090 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6261    0.8800   -1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5304   -0.0930   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -1.2211   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.0370   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9177   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583   -1.3441    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9361    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0402    0.4173    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.9107    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4550    1.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5009   -1.6745    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -2.6618   -0.3958 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7436   -3.4871   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.8040    0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213   -0.6732    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9884    0.3568    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7360    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.8709    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.0075    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -0.0547   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    1.0479    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    2.0083    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1164   -0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9023    2.3861   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.9919    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9428    1.5601    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    2.9339    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -1.1071   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.1160   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.0645   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0250   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0135   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076   -0.3367   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5370   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2770   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2042    0.6922    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3091   -1.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8554   -0.2593   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0574   -0.6251   -1.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9847    1.3687    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7464    1.8617    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.4558    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -0.7099   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.7885   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -1.6758   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818    1.1216   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.7599   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.8149   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.9344    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4579    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.6610    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.6146    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1963    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.3998    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.7694    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.4377    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.2075    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.0501   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.4533   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -3.8106   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.8011    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6697    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.7397    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.2596   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    1.2358   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999    2.3822    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    0.6766    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    2.3852    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    3.6183    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135    3.6273    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -1.1584   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.9351   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.9167   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.2377   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3915   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0557   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.7770   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.9835   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9211    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.5261    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.2527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.5200   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.8519    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2269   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.4742   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    0.5088    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    2.7509    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.1949    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.1023    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.1458    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228    2.8056   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    3.2967    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41  7  1  0  0  0  0
 40 11  1  0  0  0  0
 37 13  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 27 25  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  7 50  1  6  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 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
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 20 65  1  0  0  0  0
 25 66  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  1  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  1  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]3([H])N(C([H])([H])[C@]1(N([H])C([H])([H])[H])C([H])([H])[C@]1(C(=O)N([H])C4=C(C([H])=C([H])C([H])=C14)C(=O)[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O6/c1-18(2)24(35-8)28(40)43-21-13-19(3)38-17-32(36-9)16-33(31(6,7)34(32,42)15-20(38)14-21)23-12-10-11-22(25(23)37-29(33)41)26(39)27-30(4,5)44-27/h10-12,18-21,24,27,35-36,42H,13-17H2,1-9H3,(H,37,41)/t19-,20+,21+,24-,27+,32+,33-,34-/m0/s1

> <INCHI_KEY>
QADGRUZLZSCZEY-HJQJXPTNSA-N

> <FORMULA>
C34H50N4O6

> <MOLECULAR_WEIGHT>
610.796

> <EXACT_MASS>
610.373035346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35092095722172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.929475205333335

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.619841352955717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056932524608946

> <JCHEM_PKA_STRONGEST_BASIC>
9.361859419675064

> <JCHEM_POLAR_SURFACE_AREA>
132.53

> <JCHEM_REFRACTIVITY>
167.36580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -9.4205   -0.7424   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569    0.3912   -1.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    0.8800   -1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5304   -0.0930   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -1.2211   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.0370   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9177   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583   -1.3441    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9361    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0402    0.4173    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.9107    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4550    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.6745    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -2.6618   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.4871   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.8040    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.6732    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9884    0.3568    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7360    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.8709    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.0075    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -0.0547   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    1.0479    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    2.0083    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1164   -0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9023    2.3861   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.9919    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9428    1.5601    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    2.9339    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -1.1071   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.1160   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.0645   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0250   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0135   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076   -0.3367   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5370   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2770   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2042    0.6922    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3091   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.2593   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0574   -0.6251   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9847    1.3687    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7464    1.8617    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.4558    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -0.7099   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.7885   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -1.6758   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818    1.1216   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.7599   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.8149   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.9344    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4579    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.6610    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.6146    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1963    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.3998    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.7694    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.4377    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.2075    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.0501   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.4533   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -3.8106   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.8011    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6697    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.7397    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.2596   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    1.2358   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999    2.3822    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    0.6766    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    2.3852    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    3.6183    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135    3.6273    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -1.1584   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.9351   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.9167   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.2377   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3915   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0557   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.7770   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.9835   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9211    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.5261    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.2527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.5200   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.8519    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2269   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.4742   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    0.5088    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    2.7509    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.1949    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.1023    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.1458    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228    2.8056   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    3.2967    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  1  6
 34 36  1  0
 34 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
  3 42  1  0
 42 43  1  0
 42 44  1  0
 41  7  1  0
 40 11  1  0
 37 13  1  0
 33 17  1  0
 33 21  1  0
 27 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 25 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.421  -0.742  -1.267  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.757   0.391  -1.809  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.626   0.880  -1.069  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.530  -0.093  -0.965  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.715  -1.221  -1.492  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.323   0.037  -0.376  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.302  -0.918  -0.300  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.158  -1.344   1.127  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.891  -0.936   1.798  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.040   0.417   2.504  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.730  -0.911   1.024  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.554  -1.455   1.531  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.501  -1.675   0.436  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.042  -2.662  -0.396  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.744  -3.487  -1.199  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.887  -1.804   0.917  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.721  -0.673   0.392  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.988   0.357   1.417  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.224   0.736   2.371  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.296   0.871   1.148  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.911  -0.008   0.216  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.228  -0.055  -0.263  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.103   1.048   0.072  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.690   2.008   0.755  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.523   1.116  -0.361  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.902   2.386  -0.933  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.480   1.992   0.287  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.943   1.560   0.259  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.158   2.934   1.409  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.680  -1.107  -1.055  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.798  -2.116  -1.363  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.496  -2.064  -0.890  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.046  -1.025  -0.112  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.863   0.014  -0.683  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.208  -0.337  -2.074  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.095   1.537  -0.578  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.525  -0.277  -0.210  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.204   0.692   0.775  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.639  -0.309  -1.126  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.855  -0.259  -0.192  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.057  -0.625  -1.030  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.985   1.369   0.302  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.746   1.862   1.004  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.011   2.456   0.293  0.00  0.00           C+0
HETATM   45  H   UNK     0     -10.496  -0.710  -1.621  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.488  -0.789  -0.172  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.017  -1.676  -1.716  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.382   1.122  -2.159  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.229   1.760  -1.634  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.763  -1.815  -0.828  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.000  -0.934   1.761  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.264  -2.458   1.257  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.723  -1.661   2.652  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.114   0.615   2.661  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.520   1.196   1.946  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.579   0.400   3.526  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.084  -0.769   2.264  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.677  -2.438   2.070  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.810  -3.208   0.072  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.807  -3.050  -2.240  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.176  -4.453  -1.397  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.713  -3.811  -0.846  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.360  -2.801   0.793  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.862  -1.670   2.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.670   1.740   1.589  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.911   0.260  -0.935  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.226   1.236  -0.755  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.600   2.382   0.564  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.064   0.677   0.940  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.012   2.385   2.350  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.036   3.618   1.562  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.313   3.627   1.166  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.690  -1.158  -1.433  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.154  -2.935  -1.977  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.887  -2.917  -1.176  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.108   0.238  -2.449  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.490  -1.391  -2.164  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.402  -0.056  -2.810  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.111   1.777  -0.971  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.387   1.984  -1.304  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.930   1.921   0.429  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.053   1.526   0.331  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.717  -1.253  -1.711  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.663   0.520  -1.853  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.940   0.852   0.030  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.180   0.227  -1.753  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.728  -1.474  -1.666  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.375   0.509   0.920  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.936   2.751   1.643  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.963   2.195   0.268  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.261   1.102   1.631  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.995   2.146   0.719  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.123   2.806  -0.759  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.659   3.297   0.904  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4   42   49                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   41   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9    8   10   11   53                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   40                                                  
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   16   37                                             
CONECT   14   13   15   59                                                  
CONECT   15   14   60   61   62                                             
CONECT   16   13   17   63   64                                             
CONECT   17   16   18   34   33                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   65                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   66                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29   25                                             
CONECT   28   27   67   68   69                                             
CONECT   29   27   70   71   72                                             
CONECT   30   22   31   73                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   75                                                  
CONECT   33   32   17   21                                                  
CONECT   34   17   35   36   37                                             
CONECT   35   34   76   77   78                                             
CONECT   36   34   79   80   81                                             
CONECT   37   34   38   39   13                                             
CONECT   38   37   82                                                       
CONECT   39   37   40   83   84                                             
CONECT   40   39   41   11   85                                             
CONECT   41   40    7   86   87                                             
CONECT   42    3   43   44   88                                             
CONECT   43   42   89   90   91                                             
CONECT   44   42   92   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   20                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
   -9.4205   -0.7424   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569    0.3912   -1.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6261    0.8800   -1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5304   -0.0930   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -1.2211   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.0370   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9177   -0.2996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1583   -1.3441    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9361    1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0402    0.4173    2.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -0.9107    1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -1.4550    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.6745    0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -2.6618   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.4871   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.8040    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.6732    0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9884    0.3568    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    0.7360    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.8709    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.0075    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -0.0547   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    1.0479    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    2.0083    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1164   -0.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9023    2.3861   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800    1.9919    0.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9428    1.5601    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    2.9339    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -1.1071   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -2.1160   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.0645   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0250   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0135   -0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076   -0.3367   -2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5370   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2770   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2042    0.6922    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.3091   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.2593   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0574   -0.6251   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9847    1.3687    0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7464    1.8617    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    2.4558    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4957   -0.7099   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4881   -0.7885   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0167   -1.6758   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3818    1.1216   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.7599   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.8149   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.9344    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -2.4579    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -1.6610    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.6146    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1963    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.3998    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -0.7694    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.4377    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.2075    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -3.0501   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.4533   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -3.8106   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -2.8011    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.6697    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.7397    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    0.2596   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    1.2358   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999    2.3822    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    0.6766    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124    2.3852    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    3.6183    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135    3.6273    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -1.1584   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -2.9351   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -2.9167   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.2377   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.3915   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -0.0557   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.7770   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.9835   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9211    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.5261    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.2527   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.5200   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.8519    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.2269   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.4742   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748    0.5088    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9363    2.7509    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    2.1949    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.1023    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9954    2.1458    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1228    2.8056   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6586    3.2967    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 17 34  1  0
 34 35  1  6
 34 36  1  0
 34 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
  3 42  1  0
 42 43  1  0
 42 44  1  0
 41  7  1  0
 40 11  1  0
 37 13  1  0
 33 17  1  0
 33 21  1  0
 27 25  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 20 65  1  0
 25 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  1
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3AR,6S,8R,9ar,10as)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoic acid	Generator

Chemical Formula

C₃₄H₅₀N₄O₆

Average Mass

610.7960 Da

Monoisotopic Mass

610.37304 Da

IUPAC Name

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoate

Traditional Name

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-3-methyl-2-(methylamino)butanoate

CAS Registry Number

Not Available

SMILES

CN[C@@H](C(C)C)C(=O)O[C@@H]1C[C@H](C)N2C[C@@]3(C[C@]4(C(=O)NC5=C(C=CC=C45)C(=O)[C@H]4OC4(C)C)C(C)(C)[C@@]3(O)C[C@H]2C1)NC

InChI Identifier

InChI=1S/C34H50N4O6/c1-18(2)24(35-8)28(40)43-21-13-19(3)38-17-32(36-9)16-33(31(6,7)34(32,42)15-20(38)14-21)23-12-10-11-22(25(23)37-29(33)41)26(39)27-30(4,5)44-27/h10-12,18-21,24,27,35-36,42H,13-17H2,1-9H3,(H,37,41)/t19-,20+,21+,24-,27+,32+,33-,34-/m0/s1

InChI Key

QADGRUZLZSCZEY-HJQJXPTNSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoalteromonas sp. OT59	NPAtlas	25058318

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	2.29	ALOGPS
logP	2.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.37 m³·mol⁻¹	ChemAxon
Polarizability	69.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001640

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citrinadin C (NP0013096)

MOL for NP0013096 (Citrinadin C)

3D MOL for NP0013096 (Citrinadin C)

3D SDF for NP0013096 (Citrinadin C)

3D-SDF for NP0013096 (Citrinadin C)

PDB for NP0013096 (Citrinadin C)

3D PDB for NP0013096 (Citrinadin C)

SMILES for NP0013096 (Citrinadin C)

INCHI for NP0013096 (Citrinadin C)

Structure for NP0013096 (Citrinadin C)

3D Structure for NP0013096 (Citrinadin C)