
 CID 44314819

206210  0  0  0  0  0  0  0  0999 V2000
    5.2391    2.0234    4.4187 C   0  0  0  0  0
    6.2209    3.0216    3.8187 C   0  0  0  0  0
    7.2864    3.5271    4.8175 C   0  0  0  0  0
    8.1425    2.3617    5.3421 C   0  0  0  0  0
    8.2040    4.5962    4.1691 C   0  0  0  0  0
    7.4822    5.7182    3.4017 C   0  0  0  0  0
    7.7630    5.9011    2.2123 O   0  0  0  0  0
    6.5520    6.5284    3.9651 N   0  0  0  0  0
    6.1725    6.7072    5.3572 C   0  0  0  0  0
    6.6416    8.0735    5.8480 C   0  0  0  0  0
    7.8441    8.3017    6.0010 O   0  0  0  0  0
    5.7710    9.0967    6.0602 N   0  0  0  0  0
    4.3105    9.2093    5.8846 C   0  0  0  0  0
    3.8291    8.8748    4.4680 C   0  0  0  0  0
    2.4716    9.4213    4.1540 C   0  0  0  0  0
    1.2837    8.7164    4.1746 C   0  0  0  0  0
    0.2731    9.5676    3.8169 N   0  0  0  0  0
    0.7760   10.8208    3.5588 C   0  0  0  0  0
    0.1174   11.9901    3.1608 C   0  0  0  0  0
    0.8939   13.1347    2.9612 C   0  0  0  0  0
    2.2731   13.1077    3.1517 C   0  0  0  0  0
    2.9159   11.9294    3.5492 C   0  0  0  0  0
    2.1551   10.7607    3.7592 C   0  0  0  0  0
    3.5720    8.4035    6.9559 C   0  0  0  0  0
    3.8494    7.2760    7.3374 O   0  0  0  0  0
    2.5354    9.0677    7.5026 O   0  0  0  0  0
    9.1291    5.2015    5.1238 N   0  0  0  0  0
   10.4077    5.6319    4.9534 C   0  0  0  0  0
   10.9433    6.2007    5.9106 O   0  0  0  0  0
   11.2183    5.3779    3.6687 C   0  0  0  0  0
   11.4438    3.8904    3.4052 C   0  0  0  0  0
   12.7765    3.7016    2.7498 C   0  0  0  0  0
   12.9584    3.4761    1.5649 O   0  0  0  0  0
   13.8007    3.9130    3.5972 O   0  0  0  0  0
   10.7094    6.0844    2.4929 N   0  0  0  0  0
   11.2419    7.0941    1.7492 C   0  0  0  0  0
   10.5322    7.5496    0.8448 O   0  0  0  0  0
   12.5910    7.7946    2.0668 C   0  0  0  0  0
   12.3640    8.7853    3.2263 C   0  0  0  0  0
   13.4311    9.8966    3.3176 C   0  0  0  0  0
   13.2812   10.9295    2.1974 C   0  0  0  0  0
   13.3308   10.6045    4.6716 C   0  0  0  0  0
   13.7237    6.9065    2.3650 N   0  0  0  0  0
   14.6646    6.3390    1.5632 C   0  0  0  0  0
   15.3186    5.4082    2.0570 O   0  0  0  0  0
   14.8768    6.7337    0.0939 C   0  0  0  0  0
   13.8685    5.9304   -0.7506 C   0  0  0  0  0
   14.0867    6.1160   -2.2128 C   0  0  0  0  0
   14.4382    5.1968   -3.1765 C   0  0  0  0  0
   14.5073    5.9086   -4.3432 N   0  0  0  0  0
   14.2078    7.2087   -4.0509 C   0  0  0  0  0
   13.9466    7.3651   -2.7735 N   0  0  0  0  0
   14.7944    8.1794   -0.1637 N   0  0  0  0  0
   15.7321    9.1534   -0.1003 C   0  0  0  0  0
   15.5417   10.1249   -0.8480 O   0  0  0  0  0
   16.9695    9.1827    0.8311 C   0  0  0  0  0
   17.2124    8.0537    1.8131 C   0  0  0  0  0
   18.1773    9.3756    0.0198 N   0  0  0  0  0
   18.7034   10.4338   -0.6445 C   0  0  0  0  0
   19.7676   10.1814   -1.2330 O   0  0  0  0  0
   18.0137   11.8158   -0.8368 C   0  0  0  0  0
   17.3605   12.4682    0.3950 C   0  0  0  0  0
   16.6907   13.7871    0.0505 C   0  0  0  0  0
   15.4879   13.7910   -0.6737 C   0  0  0  0  0
   14.8913   14.9944   -1.0499 C   0  0  0  0  0
   15.4882   16.2047   -0.7049 C   0  0  0  0  0
   16.6770   16.2122    0.0232 C   0  0  0  0  0
   17.2757   15.0096    0.4035 C   0  0  0  0  0
   19.0498   12.7419   -1.3484 N   0  0  0  0  0
   19.6286   12.9525   -2.5480 C   0  0  0  0  0
   20.4295   13.9008   -2.5602 O   0  0  0  0  0
   19.4540   12.0624   -3.8127 C   0  0  0  0  0
   18.0321   11.5644   -4.1014 C   0  0  0  0  0
   17.9398   10.7769   -5.3909 C   0  0  0  0  0
   18.4303    9.4623   -5.4468 C   0  0  0  0  0
   18.4479    8.7711   -6.6563 C   0  0  0  0  0
   17.9579    9.3900   -7.8010 C   0  0  0  0  0
   17.4131   10.6653   -7.7546 C   0  0  0  0  0
   17.4120   11.3648   -6.5488 C   0  0  0  0  0
   18.0652    8.7707   -9.0107 O   0  0  0  0  0
   19.9208   12.9258   -4.9276 N   0  0  0  0  0
   21.1713   13.0838   -5.4458 C   0  0  0  0  0
   21.4304   14.1783   -5.9593 O   0  0  0  0  0
   22.1897   11.9260   -5.5525 C   0  0  0  0  0
   22.7140   11.3756   -4.2004 C   0  0  0  0  0
   22.6489    9.8506   -4.0667 C   0  0  0  0  0
   24.1679   11.8248   -3.9804 C   0  0  0  0  0
   21.6204   10.9237   -6.4569 N   0  0  0  0  0
   21.7502   10.7717   -7.8056 C   0  0  0  0  0
   21.0556    9.9037   -8.3502 O   0  0  0  0  0
   22.8084   11.5283   -8.6442 C   0  0  0  0  0
   22.7228   13.0455   -8.6185 C   0  0  0  0  0
   24.1371   11.0364   -8.2896 N   0  0  0  0  0
   24.8320    9.9963   -8.8323 C   0  0  0  0  0
   25.6468    9.4217   -8.1029 O   0  0  0  0  0
   24.6170    9.5130  -10.2866 C   0  0  0  0  0
   23.3250    8.7082  -10.4514 C   0  0  0  0  0
   23.3440    7.8422  -11.7075 C   0  0  0  0  0
   22.0031    7.1924  -11.8918 C   0  0  0  0  0
   21.5941    6.2056  -11.3042 O   0  0  0  0  0
   21.2189    7.8596  -12.7574 O   0  0  0  0  0
   24.6789   10.6367  -11.2225 N   0  0  0  0  0
   25.7904   11.2687  -11.6949 C   0  0  0  0  0
   25.6497   12.3222  -12.3146 O   0  0  0  0  0
   27.1487   10.6354  -11.5217 C   0  0  0  0  0
   27.4095    9.6611  -12.6551 C   0  0  0  0  0
   28.7538    9.0249  -12.4866 C   0  0  0  0  0
   29.8202    9.4726  -12.8706 O   0  0  0  0  0
   28.6959    7.8704  -11.7975 O   0  0  0  0  0
    4.4369    1.8124    3.7039 H   0  0  0  0  0
    4.7826    2.4204    5.3309 H   0  0  0  0  0
    5.7243    1.0724    4.6554 H   0  0  0  0  0
    5.6323    3.8675    3.4466 H   0  0  0  0  0
    6.7080    2.5675    2.9473 H   0  0  0  0  0
    6.7669    3.9490    5.6827 H   0  0  0  0  0
    8.6330    1.8303    4.5194 H   0  0  0  0  0
    7.5360    1.6414    5.8994 H   0  0  0  0  0
    8.9197    2.7147    6.0277 H   0  0  0  0  0
    8.7974    4.0787    3.4119 H   0  0  0  0  0
    6.2392    7.2381    3.3115 H   0  0  0  0  0
    6.6298    5.9637    6.0067 H   0  0  0  0  0
    5.0968    6.5757    5.4156 H   0  0  0  0  0
    6.2496    9.9322    6.3798 H   0  0  0  0  0
    4.1115   10.2686    6.0954 H   0  0  0  0  0
    3.8012    7.7928    4.3042 H   0  0  0  0  0
    4.5422    9.2739    3.7346 H   0  0  0  0  0
    1.0700    7.6811    4.4065 H   0  0  0  0  0
   -0.7033    9.3174    3.7420 H   0  0  0  0  0
   -0.9565   12.0138    3.0071 H   0  0  0  0  0
    0.4130   14.0590    2.6488 H   0  0  0  0  0
    2.8582   14.0092    2.9863 H   0  0  0  0  0
    3.9929   11.9236    3.6865 H   0  0  0  0  0
    2.1598    8.4532    8.1673 H   0  0  0  0  0
    8.7512    5.5556    5.9961 H   0  0  0  0  0
   12.1752    5.8276    3.9185 H   0  0  0  0  0
   10.6898    3.4622    2.7370 H   0  0  0  0  0
   11.4304    3.2981    4.3274 H   0  0  0  0  0
   14.5972    4.0225    3.0154 H   0  0  0  0  0
    9.7655    5.8696    2.1669 H   0  0  0  0  0
   12.8262    8.3447    1.1566 H   0  0  0  0  0
   12.3433    8.2290    4.1723 H   0  0  0  0  0
   11.3744    9.2522    3.1308 H   0  0  0  0  0
   14.4295    9.4495    3.2476 H   0  0  0  0  0
   12.3015   11.4182    2.2379 H   0  0  0  0  0
   13.3876   10.4770    1.2090 H   0  0  0  0  0
   14.0480   11.7072    2.2840 H   0  0  0  0  0
   12.3477   11.0688    4.8060 H   0  0  0  0  0
   14.0908   11.3883    4.7585 H   0  0  0  0  0
   13.4873    9.8974    5.4930 H   0  0  0  0  0
   13.7947    6.5632    3.3144 H   0  0  0  0  0
   15.8941    6.4336   -0.1846 H   0  0  0  0  0
   12.8415    6.2319   -0.5147 H   0  0  0  0  0
   13.9462    4.8642   -0.5063 H   0  0  0  0  0
   14.6327    4.1341   -3.1373 H   0  0  0  0  0
   14.7359    5.5472   -5.2594 H   0  0  0  0  0
   14.1955    7.9866   -4.8035 H   0  0  0  0  0
   14.1833    8.3901   -0.9584 H   0  0  0  0  0
   16.8481   10.0656    1.4583 H   0  0  0  0  0
   17.3878    7.0987    1.3121 H   0  0  0  0  0
   16.3843    7.9617    2.5180 H   0  0  0  0  0
   18.1096    8.2579    2.4106 H   0  0  0  0  0
   18.7648    8.5581   -0.1027 H   0  0  0  0  0
   17.2606   11.7085   -1.6139 H   0  0  0  0  0
   18.1012   12.6131    1.1914 H   0  0  0  0  0
   16.5721   11.8512    0.8218 H   0  0  0  0  0
   15.0123   12.8533   -0.9593 H   0  0  0  0  0
   13.9647   14.9860   -1.6181 H   0  0  0  0  0
   15.0285   17.1424   -1.0058 H   0  0  0  0  0
   17.1435   17.1579    0.2873 H   0  0  0  0  0
   18.2079   15.0395    0.9621 H   0  0  0  0  0
   19.4102   13.4109   -0.6789 H   0  0  0  0  0
   20.1263   11.2114   -3.7148 H   0  0  0  0  0
   17.3213   12.3999   -4.1110 H   0  0  0  0  0
   17.6982   10.8765   -3.3228 H   0  0  0  0  0
   18.8292    8.9831   -4.5548 H   0  0  0  0  0
   18.8637    7.7694   -6.7047 H   0  0  0  0  0
   17.0345   11.1298   -8.6599 H   0  0  0  0  0
   17.0242   12.3805   -6.5263 H   0  0  0  0  0
   18.9830    8.4375   -9.0433 H   0  0  0  0  0
   19.4523   13.8256   -4.9562 H   0  0  0  0  0
   23.0504   12.3548   -6.0665 H   0  0  0  0  0
   22.1516   11.8149   -3.3717 H   0  0  0  0  0
   23.2478    9.3555   -4.8388 H   0  0  0  0  0
   21.6208    9.4835   -4.1395 H   0  0  0  0  0
   23.0362    9.5328   -3.0922 H   0  0  0  0  0
   24.8331   11.4076   -4.7444 H   0  0  0  0  0
   24.5327   11.4972   -3.0008 H   0  0  0  0  0
   24.2470   12.9167   -4.0160 H   0  0  0  0  0
   20.8114   10.4209   -6.1111 H   0  0  0  0  0
   22.5928   11.2518   -9.6765 H   0  0  0  0  0
   23.2513   13.4916   -7.7734 H   0  0  0  0  0
   21.6821   13.3839   -8.6076 H   0  0  0  0  0
   23.1987   13.4586   -9.5158 H   0  0  0  0  0
   24.4135   11.1771   -7.3254 H   0  0  0  0  0
   25.4624    8.8508  -10.5054 H   0  0  0  0  0
   22.4534    9.3663  -10.5095 H   0  0  0  0  0
   23.1690    8.0670   -9.5745 H   0  0  0  0  0
   24.1033    7.0555  -11.6402 H   0  0  0  0  0
   23.5796    8.4334  -12.6000 H   0  0  0  0  0
   20.3709    7.3673  -12.7529 H   0  0  0  0  0
   23.8430   11.1883  -11.3741 H   0  0  0  0  0
   27.2350   10.1529  -10.5436 H   0  0  0  0  0
   27.8992   11.4355  -11.5211 H   0  0  0  0  0
   27.3894   10.1675  -13.6274 H   0  0  0  0  0
   26.6426    8.8793  -12.7080 H   0  0  0  0  0
   29.6314    7.5817  -11.7360 H   0  0  0  0  0
  1  2  1  0  0  0
  1110  1  0  0  0
  1111  1  0  0  0
  1112  1  0  0  0
  2  3  1  0  0  0
  2113  1  0  0  0
  2114  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3115  1  0  0  0
  4116  1  0  0  0
  4117  1  0  0  0
  4118  1  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  5119  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8120  1  0  0  0
  9 10  1  0  0  0
  9121  1  0  0  0
  9122  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12123  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13124  1  0  0  0
 14 15  1  0  0  0
 14125  1  0  0  0
 14126  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16127  1  0  0  0
 17 18  1  0  0  0
 17128  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19129  1  0  0  0
 20 21  2  0  0  0
 20130  1  0  0  0
 21 22  1  0  0  0
 21131  1  0  0  0
 22 23  2  0  0  0
 22132  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26133  1  0  0  0
 27 28  1  0  0  0
 27134  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30135  1  0  0  0
 31 32  1  0  0  0
 31136  1  0  0  0
 31137  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34138  1  0  0  0
 35 36  1  0  0  0
 35139  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 38140  1  0  0  0
 39 40  1  0  0  0
 39141  1  0  0  0
 39142  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40143  1  0  0  0
 41144  1  0  0  0
 41145  1  0  0  0
 41146  1  0  0  0
 42147  1  0  0  0
 42148  1  0  0  0
 42149  1  0  0  0
 43 44  1  0  0  0
 43150  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 53  1  0  0  0
 46 47  1  0  0  0
 46151  1  0  0  0
 47 48  1  0  0  0
 47152  1  0  0  0
 47153  1  0  0  0
 48 49  2  0  0  0
 48 52  1  0  0  0
 49 50  1  0  0  0
 49154  1  0  0  0
 50 51  1  0  0  0
 50155  1  0  0  0
 51 52  2  0  0  0
 51156  1  0  0  0
 53 54  1  0  0  0
 53157  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 58  1  0  0  0
 56 57  1  0  0  0
 56158  1  0  0  0
 57159  1  0  0  0
 57160  1  0  0  0
 57161  1  0  0  0
 58 59  1  0  0  0
 58162  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 69  1  0  0  0
 61 62  1  0  0  0
 61163  1  0  0  0
 62 63  1  0  0  0
 62164  1  0  0  0
 62165  1  0  0  0
 63 64  2  0  0  0
 63 68  1  0  0  0
 64 65  1  0  0  0
 64166  1  0  0  0
 65 66  2  0  0  0
 65167  1  0  0  0
 66 67  1  0  0  0
 66168  1  0  0  0
 67 68  2  0  0  0
 67169  1  0  0  0
 68170  1  0  0  0
 69 70  1  0  0  0
 69171  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 81  1  0  0  0
 72 73  1  0  0  0
 72172  1  0  0  0
 73 74  1  0  0  0
 73173  1  0  0  0
 73174  1  0  0  0
 74 75  2  0  0  0
 74 79  1  0  0  0
 75 76  1  0  0  0
 75175  1  0  0  0
 76 77  2  0  0  0
 76176  1  0  0  0
 77 78  1  0  0  0
 77 80  1  0  0  0
 78 79  2  0  0  0
 78177  1  0  0  0
 79178  1  0  0  0
 80179  1  0  0  0
 81 82  1  0  0  0
 81180  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 88  1  0  0  0
 84 85  1  0  0  0
 84181  1  0  0  0
 85 87  1  0  0  0
 85 86  1  0  0  0
 85182  1  0  0  0
 86183  1  0  0  0
 86184  1  0  0  0
 86185  1  0  0  0
 87186  1  0  0  0
 87187  1  0  0  0
 87188  1  0  0  0
 88 89  1  0  0  0
 88189  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 93  1  0  0  0
 91 92  1  0  0  0
 91190  1  0  0  0
 92191  1  0  0  0
 92192  1  0  0  0
 92193  1  0  0  0
 93 94  1  0  0  0
 93194  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96102  1  0  0  0
 96 97  1  0  0  0
 96195  1  0  0  0
 97 98  1  0  0  0
 97196  1  0  0  0
 97197  1  0  0  0
 98 99  1  0  0  0
 98198  1  0  0  0
 98199  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101200  1  0  0  0
102103  1  0  0  0
102201  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105106  1  0  0  0
105202  1  0  0  0
105203  1  0  0  0
106107  1  0  0  0
106204  1  0  0  0
106205  1  0  0  0
107109  1  0  0  0
107108  2  0  0  0
109206  1  0  0  0
M  END

>  <Chemical Name>
CID 44314819

>  <PubChem CID>
44314819

>  <Formula>
C73H97N15O21

>  <Molecular Weight>
1520.663000

>  <IUPAC Name>


>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)O

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C73H97N15O21/c1-9-39(6)62(71(106)76-35-57(91)81-55(73(108)109)30-44-33-75-48-18-14-13-17-47(44)48)88-70(105)54(32-60(96)97)85-67(102)50(27-37(2)3)83-69(104)53(31-45-34-74-36-77-45)82-63(98)40(7)79-66(101)51(28-42-15-11-10-12-16-42)84-68(103)52(29-43-19-21-46(89)22-20-43)86-72(107)61(38(4)5)87-64(99)41(8)78-65(100)49(23-25-58(92)93)80-56(90)24-26-59(94)95/h10-22,33-34,36-41,49-55,61-62,75,89H,9,23-32,35H2,1-8H3,(H,74,77)(H,76,106)(H,78,100)(H,79,101)(H,80,90)(H,81,91)(H,82,98)(H,83,104)(H,84,103)(H,85,102)(H,86,107)(H,87,99)(H,88,105)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1

>  <InChI Key>
BNVRRSHZQVWOLK-XUDDDVGMSA-N

