NP-MRD: Showing NP-Card for GameXPeptide G (NP0013512)

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Record Information

Version

2.0

Created at

2021-01-05 22:51:09 UTC

Updated at

2021-07-15 17:14:40 UTC

NP-MRD ID

NP0013512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GameXPeptide G

Provided By

NPAtlas

Description

GameXPeptide G is found in Photorhabdus and Photorhabdus luminescens. Based on a literature review very few articles have been published on (3R,6S,9R,12S,15R)-3-{[4-(methylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1,4,7,10,13-pentaene-2,5,8,11,14-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106573D          

 98 99  0  0  0  0            999 V2000
    9.1256   -1.0235   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.8129   -0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.8091   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.0756    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.0552    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.7634    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.7605    1.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9984   -0.7218    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4946    0.6110    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.8246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.8511    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9348    0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    2.8424   -0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803    2.7279   -1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8627    2.7947   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    3.9983   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.2468    2.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.8835    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.0360    3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    2.5278    2.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    3.5277    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1331    3.0424    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    4.8167    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1546    2.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.1687    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8049    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.0262   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.5370   -0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1771    0.0047   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618   -1.4769   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.6340   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.3882   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4098   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.4795    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4430    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410   -3.8004   -0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1097   -1.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5671   -3.2041   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5256   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.4305   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.9538   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6905   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.4875    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -2.5297   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -1.1806    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.0558   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -1.2520   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -2.3799   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -0.5156    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.4689    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7297    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.8084    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.8712    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7172    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8856    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.9136   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8931    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9189   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8507   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9316   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.7825   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    4.0028   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.8744   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.9921   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.8953    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7466    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.6975    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.8192    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    2.1466    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    3.8423    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    5.3687    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    4.5702    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    5.4731    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.7571    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.5390   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.1662   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6174   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.2819    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.6803   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.8379   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.0819    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4351   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.0281   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.6778   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.6737   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4648    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.5933    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -3.8186   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.1247   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -3.8078   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.5167   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.6783   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -6.0974   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -5.4361   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -6.0004   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0248   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.0904   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -3.1293   -1.5378 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
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 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 41 42  2  0  0  0  0
  6 43  1  0  0  0  0
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  1 45  1  0  0  0  0
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  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  1  0  0  0
  9 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
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 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
    9.1256   -1.0235   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.8129   -0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.8091   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.0756    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.0552    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.7634    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.7605    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.7218    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4946    0.6110    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.8246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.8511    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9348    0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    2.8424   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.7279   -1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8627    2.7947   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    3.9983   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.2468    2.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.8835    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.0360    3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    2.5278    2.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    3.5277    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1331    3.0424    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    4.8167    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1546    2.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.1687    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8049    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.0262   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.5370   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.0047   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618   -1.4769   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.6340   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.3882   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4098   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.4795    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4430    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410   -3.8004   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1097   -1.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5671   -3.2041   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5256   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.4305   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.9538   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6905   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.4875    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -2.5297   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -1.1806    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.0558   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -1.2520   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -2.3799   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -0.5156    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.4689    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7297    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.8084    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.8712    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7172    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8856    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.9136   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8931    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9189   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8507   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9316   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.7825   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    4.0028   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.8744   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.9921   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.8953    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7466    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.6975    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.8192    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    2.1466    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    3.8423    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    5.3687    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    4.5702    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    5.4731    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.7571    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.5390   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.1662   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6174   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.2819    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.6803   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.8379   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.0819    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4351   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.0281   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.6778   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.6737   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4648    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.5933    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -3.8186   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.1247   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -3.8078   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.5167   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.6783   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -6.0974   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -5.4361   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -6.0004   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0248   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.0904   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -3.1293   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 41  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
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 12 55  1  6
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 24 74  1  0
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 31 84  1  0
 32 85  1  0
 35 86  1  1
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 36 88  1  0
 37 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 43 97  1  0
 44 98  1  0
M  END


  Mrv1652307042106573D          

 98 99  0  0  0  0            999 V2000
    9.1256   -1.0235   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.8129   -0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.8091   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.0756    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.0552    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.7634    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.7605    1.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9984   -0.7218    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4946    0.6110    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.8246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.8511    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9348    0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    2.8424   -0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803    2.7279   -1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8627    2.7947   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    3.9983   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.2468    2.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.8835    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.0360    3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    2.5278    2.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    3.5277    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1331    3.0424    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    4.8167    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1546    2.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.1687    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8049    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.0262   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.5370   -0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1771    0.0047   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618   -1.4769   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.6340   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.3882   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4098   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.4795    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4430    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410   -3.8004   -0.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1097   -1.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5671   -3.2041   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5256   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.4305   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.9538   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6905   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.4875    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -2.5297   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -1.1806    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.0558   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -1.2520   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -2.3799   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -0.5156    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.4689    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7297    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.8084    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.8712    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7172    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8856    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.9136   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8931    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9189   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8507   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9316   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.7825   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    4.0028   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.8744   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.9921   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.8953    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7466    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.6975    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.8192    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    2.1466    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    3.8423    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    5.3687    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    4.5702    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    5.4731    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.7571    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.5390   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.1662   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6174   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.2819    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.6803   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.8379   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.0819    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4351   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.0281   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.6778   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.6737   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4648    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.5933    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -3.8186   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.1247   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -3.8078   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.5167   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.6783   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -6.0974   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -5.4361   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -6.0004   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0248   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.0904   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -3.1293   -1.5378 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  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  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44  3  1  0  0  0  0
 41  8  1  0  0  0  0
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  8 53  1  1  0  0  0
  9 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  6  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 20 66  1  1  0  0  0
 21 67  1  6  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 27 75  1  6  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  1  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 35 86  1  1  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  1  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N6O5/c1-18(2)14-24-29(40)36-26(16-20(5)6)32(43)39-28(21(7)8)33(44)38-25(15-19(3)4)30(41)37-27(31(42)35-24)17-22-10-12-23(34-9)13-11-22/h10-13,18-21,24-28,34H,14-17H2,1-9H3,(H,35,42)(H,36,40)(H,37,41)(H,38,44)(H,39,43)/t24-,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
QOXCSZFIOJVDFX-QBROEMLDSA-N

> <FORMULA>
C33H54N6O5

> <MOLECULAR_WEIGHT>
614.832

> <EXACT_MASS>
614.415568863

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.04060430854673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9R,12S,15R)-3-{[4-(methylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.096335198666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.143901514998232

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.717087067772205

> <JCHEM_PKA_STRONGEST_BASIC>
4.646544454100314

> <JCHEM_POLAR_SURFACE_AREA>
157.52999999999997

> <JCHEM_REFRACTIVITY>
171.3162

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,12R,15S)-3-isopropyl-12-{[4-(methylamino)phenyl]methyl}-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
    9.1256   -1.0235   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.8129   -0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.8091   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.0756    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.0552    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.7634    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.7605    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.7218    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4946    0.6110    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.8246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.8511    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9348    0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    2.8424   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.7279   -1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8627    2.7947   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    3.9983   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.2468    2.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.8835    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.0360    3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    2.5278    2.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    3.5277    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1331    3.0424    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    4.8167    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1546    2.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.1687    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8049    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.0262   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.5370   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.0047   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618   -1.4769   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.6340   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.3882   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4098   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.4795    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4430    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410   -3.8004   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1097   -1.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5671   -3.2041   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5256   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.4305   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.9538   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6905   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.4875    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -2.5297   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -1.1806    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.0558   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -1.2520   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -2.3799   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -0.5156    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.4689    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7297    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.8084    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.8712    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7172    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8856    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.9136   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8931    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9189   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8507   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9316   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.7825   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    4.0028   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.8744   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2752    1.8953    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7466    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.6975    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8566    3.8423    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    5.3687    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    4.5702    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    5.4731    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.7571    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7130    0.1662   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6174   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.2819    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.6803   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.8379   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.0819    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4351   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.0281   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.6778   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.6737   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4648    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.5933    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -3.8186   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.1247   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -3.8078   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.5167   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.6783   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -6.0974   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -5.4361   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -6.0004   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0248   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.0904   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -3.1293   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 41  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
  9 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  6
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 20 66  1  1
 21 67  1  6
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 27 75  1  6
 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 35 86  1  1
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 43 97  1  0
 44 98  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       9.126  -1.024  -0.191  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.054  -1.813  -0.739  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.793  -1.809  -0.113  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.594  -1.076   1.030  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.345  -1.055   1.665  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.286  -1.763   1.167  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.957  -1.761   1.797  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.998  -0.722   1.328  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.495   0.611   1.573  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.836   1.825   1.230  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.595   2.851   1.131  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.357   1.935   0.994  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.023   2.842  -0.081  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.380   2.728  -1.468  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.863   2.795  -1.752  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.183   3.998  -2.166  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.311   2.247   2.247  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.493   2.884   2.550  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.365   4.036   3.160  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.913   2.528   2.330  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.687   3.528   1.497  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.133   3.042   1.400  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.767   4.817   2.291  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.204   1.155   2.096  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.675   0.169   1.265  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.043  -0.805   1.867  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.672  -0.026  -0.181  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.856   0.537  -0.927  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.177   0.005  -0.507  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.362  -1.477  -0.648  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.231   0.634  -1.434  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.478  -1.388  -0.636  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.710  -2.410  -0.080  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.297  -3.479   0.321  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.228  -2.443   0.126  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.241  -3.800  -0.357  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.045  -4.110  -1.776  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.567  -3.204  -2.792  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.491  -5.526  -2.030  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.487  -1.431  -0.565  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.716  -0.954  -0.111  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.668  -0.691  -0.923  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.531  -2.487   0.018  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.744  -2.530  -0.631  0.00  0.00           C+0
HETATM   45  H   UNK     0       9.279  -1.181   0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.845   0.056  -0.290  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.053  -1.252  -0.757  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.202  -2.380  -1.583  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.426  -0.516   1.429  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.303  -0.469   2.554  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.055  -1.730   2.930  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.559  -2.808   1.634  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.050  -0.871   1.921  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.417   0.717   2.052  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.059   0.886   0.784  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.156   2.914  -0.065  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.266   3.893   0.259  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.117   1.919  -2.061  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.050   2.851  -2.871  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.444   1.932  -1.431  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.293   3.783  -1.409  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.174   4.003  -3.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.262   4.874  -1.652  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.282   3.992  -2.074  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.275   1.895   3.099  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.434   2.747   3.352  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.265   3.697   0.487  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.359   2.819   0.340  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.315   2.147   1.994  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.857   3.842   1.676  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.722   5.369   2.040  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.840   4.570   3.358  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.888   5.473   2.139  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.024   0.757   2.704  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.783   0.539  -0.602  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.713   0.166  -1.995  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.883   1.617  -1.027  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.481   0.282   0.524  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.412  -1.680  -0.267  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.374  -1.838  -1.684  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.727  -2.082   0.022  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.248   0.435  -1.030  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.179   0.028  -2.381  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.028   1.678  -1.656  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.000  -1.674  -1.541  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.007  -2.465   1.228  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.130  -4.593   0.332  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.362  -3.819  -0.202  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.160  -4.125  -1.907  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.931  -3.808  -3.690  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.188  -2.517  -3.252  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.461  -2.678  -2.408  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.457  -6.097  -1.091  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.526  -5.436  -2.348  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.106  -6.000  -2.841  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.055  -1.025  -1.450  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.732  -3.090  -0.425  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.857  -3.129  -1.538  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   41   53                                             
CONECT    9    8   10   54                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   16   58                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   62   63   64                                             
CONECT   17   12   18   65                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   66                                             
CONECT   21   20   22   23   67                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   71   72   73                                             
CONECT   24   20   25   74                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   31   78                                             
CONECT   30   29   79   80   81                                             
CONECT   31   29   82   83   84                                             
CONECT   32   27   33   85                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40   86                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   38   39   89                                             
CONECT   38   37   90   91   92                                             
CONECT   39   37   93   94   95                                             
CONECT   40   35   41   96                                                  
CONECT   41   40   42    8                                                  
CONECT   42   41                                                            
CONECT   43    6   44   97                                                  
CONECT   44   43    3   98                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
    9.1256   -1.0235   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.8129   -0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.8091   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -1.0756    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.0552    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.7634    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -1.7605    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.7218    1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4946    0.6110    1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.8246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.8511    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.9348    0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    2.8424   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.7279   -1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8627    2.7947   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    3.9983   -2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    2.2468    2.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    2.8835    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.0360    3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    2.5278    2.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    3.5277    1.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1331    3.0424    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    4.8167    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1546    2.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.1687    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8049    1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.0262   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8557    0.5370   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    0.0047   -0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3618   -1.4769   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.6340   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.3882   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.4098   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -3.4795    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.4430    0.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2410   -3.8004   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1097   -1.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5671   -3.2041   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -5.5256   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.4305   -0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.9538   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.6905   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -2.4875    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -2.5297   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790   -1.1806    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.0558   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -1.2520   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -2.3799   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259   -0.5156    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.4689    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7297    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -2.8084    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -0.8712    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167    0.7172    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8856    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    2.9136   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8931    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9189   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8507   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.9316   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    3.7825   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    4.0028   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    4.8744   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    3.9921   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.8953    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.7466    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    3.6975    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    2.8192    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    2.1466    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    3.8423    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    5.3687    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    4.5702    3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    5.4731    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    0.7571    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.5390   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.1662   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.6174   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    0.2819    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.6803   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.8379   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.0819    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    0.4351   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    0.0281   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    1.6778   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.6737   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.4648    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.5933    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -3.8186   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -4.1247   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -3.8078   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.5167   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.6783   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -6.0974   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -5.4361   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -6.0004   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.0248   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -3.0904   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -3.1293   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
  6 43  1  0
 43 44  2  0
 44  3  1  0
 41  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
  9 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  6
 15 59  1  0
 15 60  1  0
 15 61  1  0
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 17 65  1  0
 20 66  1  1
 21 67  1  6
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
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 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 35 86  1  1
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 43 97  1  0
 44 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄N₆O₅

Average Mass

614.8320 Da

Monoisotopic Mass

614.41557 Da

IUPAC Name

(3R,6S,9R,12S,15R)-3-{[4-(methylamino)phenyl]methyl}-6,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

Traditional Name

(3R,6S,9R,12R,15S)-3-isopropyl-12-{[4-(methylamino)phenyl]methyl}-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC2=O)C(C)C)C=C1

InChI Identifier

InChI=1S/C33H54N6O5/c1-18(2)14-24-29(40)36-26(16-20(5)6)32(43)39-28(21(7)8)33(44)38-25(15-19(3)4)30(41)37-27(31(42)35-24)17-22-10-12-23(34-9)13-11-22/h10-13,18-21,24-28,34H,14-17H2,1-9H3,(H,35,42)(H,36,40)(H,37,41)(H,38,44)(H,39,43)/t24-,25+,26+,27-,28-/m1/s1

InChI Key

QOXCSZFIOJVDFX-QBROEMLDSA-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
Photorhabdus	NPAtlas	25425189
Photorhabdus luminescens	LOTUS Database	35616633

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	2.68	ALOGPS
logP	3.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.72	ChemAxon
pKa (Strongest Basic)	4.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.32 m³·mol⁻¹	ChemAxon
Polarizability	69.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020202

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for GameXPeptide G (NP0013512)

MOL for NP0013512 (GameXPeptide G)

3D MOL for NP0013512 (GameXPeptide G)

3D SDF for NP0013512 (GameXPeptide G)

3D-SDF for NP0013512 (GameXPeptide G)

PDB for NP0013512 (GameXPeptide G)

3D PDB for NP0013512 (GameXPeptide G)

SMILES for NP0013512 (GameXPeptide G)

INCHI for NP0013512 (GameXPeptide G)

Structure for NP0013512 (GameXPeptide G)

3D Structure for NP0013512 (GameXPeptide G)