146656458
  -OEChem-07152005592D

141145  0     1  0  0  0  0  0999 V2000
   16.7904    4.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    7.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   12.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284   12.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904    6.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    4.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224    3.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885   11.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2545    3.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660  -10.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -8.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660  -13.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    5.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0583    6.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    3.4979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9244    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    4.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564    7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224    9.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224   10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    2.9979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3263    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   12.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5794   12.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8885   13.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8885   13.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660  -11.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321  -12.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321  -10.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -9.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -13.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321  -13.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061  -11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260  -11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -7.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061  -13.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260  -13.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -13.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321  -13.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613    5.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    6.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    3.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5258    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3273    6.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5214    4.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1889    3.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3919    3.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    8.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4383    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823    6.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    5.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5023    5.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4444    9.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0458    8.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8685    7.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    8.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7345    8.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1330    9.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3104   11.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9119   10.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2579    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0549    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6005   10.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9990   11.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224    4.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9254    2.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2529   14.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5240   14.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7914    3.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2545    4.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9254    1.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162    0.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -0.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441  -10.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -9.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291  -10.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -8.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -9.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132  -10.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188  -10.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -8.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -6.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -7.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132  -14.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188  -14.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -3.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -4.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -3.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643  -11.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678  -11.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -7.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -6.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643  -13.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678  -13.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -3.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -3.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -3.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 33  2  0  0  0  0
  3 34  2  0  0  0  0
  4 38  1  0  0  0  0
  4111  1  0  0  0  0
  5 40  2  0  0  0  0
  6 41  2  0  0  0  0
  7 50  1  0  0  0  0
  7 67  1  0  0  0  0
  8 66  1  0  0  0  0
  8 71  1  0  0  0  0
  9 67  2  0  0  0  0
 10 71  2  0  0  0  0
 22 11  1  6  0  0  0
 11 33  1  0  0  0  0
 11 78  1  0  0  0  0
 24 12  1  1  0  0  0
 12 26  1  0  0  0  0
 12 79  1  0  0  0  0
 13 34  1  0  0  0  0
 13 39  1  0  0  0  0
 13100  1  0  0  0  0
 14 36  1  0  0  0  0
 14 38  1  0  0  0  0
 14101  1  0  0  0  0
 15 37  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 38  1  0  0  0  0
 16107  1  0  0  0  0
 16108  1  0  0  0  0
 17 49  1  0  0  0  0
 17 53  1  0  0  0  0
 17116  1  0  0  0  0
 18 54  1  0  0  0  0
 18 59  1  0  0  0  0
 18121  1  0  0  0  0
 19 55  2  0  0  0  0
 19 56  1  0  0  0  0
 20 62  1  0  0  0  0
 20 67  1  0  0  0  0
 20 70  1  0  0  0  0
 21 63  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 73  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 74  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 24 75  1  0  0  0  0
 25 27  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 27 36  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 33  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 35  1  0  0  0  0
 32 92  1  0  0  0  0
 32 93  1  0  0  0  0
 35 37  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 38102  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 47  1  0  0  0  0
 42103  1  0  0  0  0
 43 48  2  0  0  0  0
 43104  1  0  0  0  0
 44 45  2  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 50  1  0  0  0  0
 47109  1  0  0  0  0
 48110  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
 51 55  1  0  0  0  0
 51 57  1  0  0  0  0
 52 56  1  0  0  0  0
 52 58  2  0  0  0  0
 53 54  1  0  0  0  0
 53114  1  0  0  0  0
 53115  1  0  0  0  0
 54117  1  0  0  0  0
 54118  1  0  0  0  0
 55 60  1  0  0  0  0
 56 61  2  0  0  0  0
 57 64  2  0  0  0  0
 57119  1  0  0  0  0
 58 65  1  0  0  0  0
 58120  1  0  0  0  0
 59 66  1  0  0  0  0
 59122  1  0  0  0  0
 59123  1  0  0  0  0
 60 68  2  0  0  0  0
 60124  1  0  0  0  0
 61 69  1  0  0  0  0
 61125  1  0  0  0  0
 62 63  1  0  0  0  0
 62126  1  0  0  0  0
 62127  1  0  0  0  0
 63128  1  0  0  0  0
 63129  1  0  0  0  0
 64 68  1  0  0  0  0
 64130  1  0  0  0  0
 65 69  2  0  0  0  0
 65131  1  0  0  0  0
 66132  1  0  0  0  0
 66133  1  0  0  0  0
 68134  1  0  0  0  0
 69135  1  0  0  0  0
 70136  1  0  0  0  0
 70137  1  0  0  0  0
 70138  1  0  0  0  0
 72139  1  0  0  0  0
 72140  1  0  0  0  0
 72141  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146656458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAQAAAAA8YMEAAAAAAACx/AAAHgAQCAAADSjhngYzyPPIFgCoAyVyXACCgCAhAiAImKG4bNmKdvLA8fmdNAhk1iPY6YeY2eMOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-(acridin-9-ylamino)ethylamino]ethoxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[2-[2-(9-acridinylamino)ethylamino]ethoxy-oxomethyl]-methylamino]ethyl]-N-methylcarbamic acid [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[[(2<I>S</I>)-5-[[amino(hydroxy)methyl]amino]-2-[[(2<I>S</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl <I>N</I>-[2-[2-[2-(acridin-9-ylamino)ethylamino]ethoxycarbonyl-methylamino]ethyl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-(acridin-9-ylamino)ethylamino]ethoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[(2S)-5-[[azanyl(oxidanyl)methyl]amino]-2-[[(2S)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-(acridin-9-ylamino)ethylamino]ethoxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-[2-(acridin-9-ylamino)ethylamino]ethoxycarbonyl-methyl-amino]ethyl]-N-methyl-carbamic acid [4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]pentanoyl]amino]benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H69N11O10/c1-34(2)45(59-42(63)18-6-5-11-29-62-43(64)23-24-44(62)65)48(67)58-41(17-12-25-55-49(52)68)47(66)56-36-21-19-35(20-22-36)33-72-51(70)61(4)31-30-60(3)50(69)71-32-28-53-26-27-54-46-37-13-7-9-15-39(37)57-40-16-10-8-14-38(40)46/h7-10,13-16,19-24,34,41,45,49,53,55,68H,5-6,11-12,17-18,25-33,52H2,1-4H3,(H,54,57)(H,56,66)(H,58,67)(H,59,63)/t41-,45-,49?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NEMRZRPPWJEVHJ-GJEWFNTDSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
995.522887

> <PUBCHEM_MOLECULAR_FORMULA>
C51H69N11O10

> <PUBCHEM_MOLECULAR_WEIGHT>
996.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(N)O)C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCN(C)C(=O)OCCNCCNC2=C3C=CC=CC3=NC4=CC=CC=C42)NC(=O)CCCCCN5C(=O)C=CC5=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)O)C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCN(C)C(=O)OCCNCCNC2=C3C=CC=CC3=NC4=CC=CC=C42)NC(=O)CCCCCN5C(=O)C=CC5=O

> <PUBCHEM_CACTVS_TPSA>
279

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
995.522887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
72

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  11  6
24  12  5
38  16  3
19  55  8
19  56  8
39  42  8
39  43  8
42  47  8
43  48  8
46  47  8
46  48  8
49  51  8
49  52  8
51  55  8
51  57  8
52  56  8
52  58  8
55  60  8
56  61  8
57  64  8
58  65  8
60  68  8
61  69  8
64  68  8
65  69  8

$$$$
