
 OFQ/N,Iodo[Tyr14]

258260  0  0  0  0  0  0  0  0999 V2000
    3.6170    5.8519   -2.4448 C   0  0  0  0  0
    4.6637    4.8691   -2.9568 C   0  0  0  0  0
    4.7515    4.7875   -4.4997 C   0  0  0  0  0
    4.9514    6.1777   -5.1275 C   0  0  0  0  0
    3.9522    6.8086   -5.4934 O   0  0  0  0  0
    6.1432    6.8252   -5.1604 N   0  0  0  0  0
    7.4989    6.3264   -4.9576 C   0  0  0  0  0
    8.2229    6.1213   -6.2938 C   0  0  0  0  0
    7.6166    5.7617   -7.3092 O   0  0  0  0  0
    9.5731    6.2795   -6.3960 N   0  0  0  0  0
   10.5872    6.8049   -5.4672 C   0  0  0  0  0
   10.3625    8.2654   -5.0888 C   0  0  0  0  0
   10.7923    5.8921   -4.2409 C   0  0  0  0  0
    9.8379    5.3554   -3.6700 O   0  0  0  0  0
   12.0138    5.6933   -3.6780 N   0  0  0  0  0
   13.3822    5.9623   -4.1439 C   0  0  0  0  0
   13.7323    5.2392   -5.4532 C   0  0  0  0  0
   15.2517    5.1637   -5.6524 C   0  0  0  0  0
   15.6226    4.3357   -6.8802 C   0  0  0  0  0
   17.0719    4.3365   -7.0523 N   0  0  0  0  0
   17.7847    3.4468   -6.4761 C   0  0  0  0  0
   17.4289    2.4370   -5.6524 N   0  0  0  0  0
   19.1221    3.4355   -6.6617 N   0  0  0  0  0
   13.6466    7.4754   -4.1773 C   0  0  0  0  0
   13.5123    8.1286   -5.2163 O   0  0  0  0  0
   13.9068    8.1789   -3.0358 N   0  0  0  0  0
   14.4302    7.7372   -1.7306 C   0  0  0  0  0
   13.5425    6.7311   -0.9829 C   0  0  0  0  0
   13.8482    6.7130    0.5201 C   0  0  0  0  0
   12.9176    5.7678    1.2824 C   0  0  0  0  0
   13.2442    5.7724    2.7766 C   0  0  0  0  0
   12.3594    4.8772    3.5131 N   0  0  0  0  0
   15.8713    7.2516   -1.9783 C   0  0  0  0  0
   16.1051    6.0781   -2.2842 O   0  0  0  0  0
   16.9112    8.1352   -2.0694 N   0  0  0  0  0
   17.1589    9.3813   -1.3158 C   0  0  0  0  0
   16.1253   10.5052   -1.4505 C   0  0  0  0  0
   16.7586   11.7756   -1.2929 O   0  0  0  0  0
   17.3300    8.9528    0.1468 C   0  0  0  0  0
   16.3606    8.5628    0.8074 O   0  0  0  0  0
   18.5554    8.8496    0.7260 N   0  0  0  0  0
   19.8751    9.3086    0.2847 C   0  0  0  0  0
   20.4363    8.4797   -0.8664 C   0  0  0  0  0
   19.8705   10.8246    0.0057 C   0  0  0  0  0
   20.1313   11.2699   -1.1158 O   0  0  0  0  0
   19.5453   11.7315    0.9764 N   0  0  0  0  0
   19.8052   11.6901    2.4281 C   0  0  0  0  0
   19.1161   10.5599    3.1951 C   0  0  0  0  0
   18.9801   10.8648    4.6912 C   0  0  0  0  0
   18.1537    9.7888    5.3980 C   0  0  0  0  0
   18.0426   10.1495    6.8066 N   0  0  0  0  0
   17.1420    9.5822    7.5142 C   0  0  0  0  0
   16.2344    8.6400    7.1789 N   0  0  0  0  0
   16.9929    9.9254    8.8114 N   0  0  0  0  0
   21.3353   11.7035    2.5717 C   0  0  0  0  0
   21.9908   10.6567    2.5256 O   0  0  0  0  0
   22.0418   12.8724    2.5512 N   0  0  0  0  0
   21.6582   14.2276    2.9773 C   0  0  0  0  0
   20.5334   14.8917    2.1702 C   0  0  0  0  0
   20.5543   16.4186    2.3335 C   0  0  0  0  0
   19.4041   17.0803    1.5712 C   0  0  0  0  0
   19.4263   18.5976    1.7508 C   0  0  0  0  0
   18.3152   19.2080    1.0317 N   0  0  0  0  0
   21.3756   14.1394    4.4859 C   0  0  0  0  0
   20.2401   13.9026    4.9063 O   0  0  0  0  0
   22.3869   14.1499    5.4041 N   0  0  0  0  0
   23.7109   14.8023    5.3537 C   0  0  0  0  0
   24.6759   14.2371    4.3005 C   0  0  0  0  0
   26.1220   14.5696    4.5941 C   0  0  0  0  0
   26.9017   13.7129    5.3826 C   0  0  0  0  0
   28.2349   14.0239    5.6600 C   0  0  0  0  0
   28.7926   15.1958    5.1521 C   0  0  0  0  0
   28.0284   16.0577    4.3674 C   0  0  0  0  0
   26.6958   15.7456    4.0909 C   0  0  0  0  0
   30.7743   15.6645    5.5677 I   0  0  0  0  0
   23.4197   16.3034    5.1979 C   0  0  0  0  0
   23.3784   16.8401    4.0852 O   0  0  0  0  0
   23.0021   17.0619    6.2530 N   0  0  0  0  0
   23.2679   16.9369    7.6936 C   0  0  0  0  0
   22.6967   15.6960    8.3680 C   0  0  0  0  0
   24.7810   17.0948    7.9001 C   0  0  0  0  0
   25.5235   16.1087    7.9331 O   0  0  0  0  0
   25.3859   18.3186    7.8787 N   0  0  0  0  0
   24.8680   19.6667    8.1795 C   0  0  0  0  0
   23.7073   20.1507    7.3169 C   0  0  0  0  0
   23.6575   21.6594    7.3734 C   0  0  0  0  0
   23.4660   22.2857    8.4104 O   0  0  0  0  0
   23.8550   22.3020    6.1939 N   0  0  0  0  0
   24.5336   19.7021    9.6785 C   0  0  0  0  0
   23.5417   19.1095   10.1151 O   0  0  0  0  0
   25.3775   20.2722   10.5808 N   0  0  0  0  0
   26.6351   21.0160   10.4332 C   0  0  0  0  0
   27.7640   20.2208    9.7700 C   0  0  0  0  0
   29.1234   20.8885    9.9732 C   0  0  0  0  0
   30.1864   20.1317    9.2156 C   0  0  0  0  0
   30.8944   19.2794    9.7333 O   0  0  0  0  0
   30.2696   20.4098    7.8831 N   0  0  0  0  0
   26.3944   22.3673    9.7555 C   0  0  0  0  0
   26.5785   22.6210    8.5742 O   0  0  0  0  0
   25.8904   23.2862   10.6011 O   0  0  0  0  0
    5.7405    3.7940   -4.9092 N   0  0  0  0  0
    5.8350    3.0496   -6.0426 C   0  0  0  0  0
    6.7336    2.2020   -6.0818 O   0  0  0  0  0
    4.7807    3.1026   -7.1681 C   0  0  0  0  0
    3.5361    2.2976   -6.7525 C   0  0  0  0  0
    2.6808    1.9414   -7.9467 C   0  0  0  0  0
    2.9180    0.7583   -8.6594 C   0  0  0  0  0
    2.1750    0.4649   -9.8030 C   0  0  0  0  0
    1.1930    1.3495  -10.2441 C   0  0  0  0  0
    0.9469    2.5257   -9.5401 C   0  0  0  0  0
    1.6860    2.8211   -8.3953 C   0  0  0  0  0
    4.4353    4.4548   -7.6223 N   0  0  0  0  0
    4.8701    5.1159   -8.7389 C   0  0  0  0  0
    4.4096    6.2327   -8.9852 O   0  0  0  0  0
    5.7901    4.4038   -9.7289 C   0  0  0  0  0
    4.9730    3.5840  -10.6177 N   0  0  0  0  0
    4.6669    3.7903  -11.9303 C   0  0  0  0  0
    3.7555    3.1253  -12.4287 O   0  0  0  0  0
    5.4773    4.7968  -12.7544 C   0  0  0  0  0
    5.6783    4.2581  -14.0937 N   0  0  0  0  0
    5.0024    4.5110  -15.2462 C   0  0  0  0  0
    5.2121    3.7606  -16.2060 O   0  0  0  0  0
    4.0431    5.7050  -15.3926 C   0  0  0  0  0
    2.7151    5.4712  -14.6548 C   0  0  0  0  0
    1.5908    6.3060  -15.2334 C   0  0  0  0  0
    0.8493    5.8325  -16.3251 C   0  0  0  0  0
   -0.1583    6.6162  -16.8897 C   0  0  0  0  0
   -0.4314    7.8809  -16.3720 C   0  0  0  0  0
    0.2989    8.3606  -15.2861 C   0  0  0  0  0
    1.3044    7.5769  -14.7172 C   0  0  0  0  0
    4.7218    6.9677  -15.0059 N   0  0  0  0  0
    5.9322    5.1661   -2.3673 O   0  0  0  0  0
    3.5416    5.7859   -1.3539 H   0  0  0  0  0
    2.6325    5.6433   -2.8740 H   0  0  0  0  0
    3.8910    6.8879   -2.6699 H   0  0  0  0  0
    4.3958    3.8715   -2.5874 H   0  0  0  0  0
    3.7823    4.4346   -4.8637 H   0  0  0  0  0
    6.0694    7.6963   -5.6754 H   0  0  0  0  0
    7.4978    5.3873   -4.4144 H   0  0  0  0  0
    7.9900    7.0750   -4.3437 H   0  0  0  0  0
    9.8940    6.0952   -7.3393 H   0  0  0  0  0
   11.5018    6.7689   -6.0589 H   0  0  0  0  0
    9.4088    8.4419   -4.5911 H   0  0  0  0  0
   10.3796    8.8974   -5.9834 H   0  0  0  0  0
   11.1310    8.6268   -4.4009 H   0  0  0  0  0
   11.9423    5.0482   -2.8992 H   0  0  0  0  0
   14.0199    5.5186   -3.3813 H   0  0  0  0  0
   13.2880    5.7307   -6.3233 H   0  0  0  0  0
   13.3253    4.2205   -5.4222 H   0  0  0  0  0
   15.7185    4.7237   -4.7632 H   0  0  0  0  0
   15.6664    6.1742   -5.7538 H   0  0  0  0  0
   15.1756    4.7844   -7.7747 H   0  0  0  0  0
   15.2140    3.3204   -6.8138 H   0  0  0  0  0
   16.5026    2.5301   -5.2576 H   0  0  0  0  0
   18.1141    2.2870   -4.9204 H   0  0  0  0  0
   19.3684    4.0924   -7.3964 H   0  0  0  0  0
   19.4701    2.5104   -6.8814 H   0  0  0  0  0
   14.0561    9.1544   -3.2617 H   0  0  0  0  0
   14.4481    8.6399   -1.1247 H   0  0  0  0  0
   13.6737    5.7128   -1.3569 H   0  0  0  0  0
   12.4890    7.0014   -1.1250 H   0  0  0  0  0
   13.7441    7.7253    0.9289 H   0  0  0  0  0
   14.8862    6.3974    0.6771 H   0  0  0  0  0
   13.0183    4.7516    0.8813 H   0  0  0  0  0
   11.8760    6.0760    1.1277 H   0  0  0  0  0
   13.1431    6.7843    3.1840 H   0  0  0  0  0
   14.2811    5.4586    2.9390 H   0  0  0  0  0
   11.3899    5.1578    3.3675 H   0  0  0  0  0
   12.4354    3.9332    3.1356 H   0  0  0  0  0
   17.7581    7.6311   -2.3095 H   0  0  0  0  0
   18.1004    9.7599   -1.7114 H   0  0  0  0  0
   15.3366   10.4532   -0.6961 H   0  0  0  0  0
   15.6768   10.4953   -2.4477 H   0  0  0  0  0
   16.0877   12.4619   -1.4554 H   0  0  0  0  0
   18.5063    8.4451    1.6524 H   0  0  0  0  0
   20.5465    9.1364    1.1300 H   0  0  0  0  0
   19.8888    8.6171   -1.8013 H   0  0  0  0  0
   20.4134    7.4123   -0.6223 H   0  0  0  0  0
   21.4769    8.7604   -1.0639 H   0  0  0  0  0
   19.5737   12.6618    0.5764 H   0  0  0  0  0
   19.3861   12.6153    2.8116 H   0  0  0  0  0
   19.6603    9.6167    3.0957 H   0  0  0  0  0
   18.1072   10.4210    2.7902 H   0  0  0  0  0
   18.4885   11.8354    4.8301 H   0  0  0  0  0
   19.9723   10.9391    5.1525 H   0  0  0  0  0
   18.6482    8.8156    5.2995 H   0  0  0  0  0
   17.1674    9.7302    4.9219 H   0  0  0  0  0
   16.4322    8.1537    6.3141 H   0  0  0  0  0
   16.0613    7.9842    7.9319 H   0  0  0  0  0
   17.5621   10.7427    9.0114 H   0  0  0  0  0
   16.0249   10.1017    9.0504 H   0  0  0  0  0
   23.0332   12.6703    2.5915 H   0  0  0  0  0
   22.5443   14.8330    2.8049 H   0  0  0  0  0
   19.5446   14.5463    2.4792 H   0  0  0  0  0
   20.6501   14.6480    1.1076 H   0  0  0  0  0
   21.5086   16.8142    1.9658 H   0  0  0  0  0
   20.4813   16.6777    3.3967 H   0  0  0  0  0
   18.4482   16.6791    1.9314 H   0  0  0  0  0
   19.4794   16.8286    0.5059 H   0  0  0  0  0
   20.3707   19.0101    1.3793 H   0  0  0  0  0
   19.3462   18.8521    2.8131 H   0  0  0  0  0
   18.3970   19.0078    0.0356 H   0  0  0  0  0
   18.3656   20.2216    1.1244 H   0  0  0  0  0
   22.0072   14.0164    6.3343 H   0  0  0  0  0
   24.1613   14.6215    6.3294 H   0  0  0  0  0
   24.4624   14.5966    3.2907 H   0  0  0  0  0
   24.5751   13.1449    4.2568 H   0  0  0  0  0
   26.4785   12.7966    5.7895 H   0  0  0  0  0
   28.8208   13.3452    6.2746 H   0  0  0  0  0
   28.4548   16.9714    3.9630 H   0  0  0  0  0
   26.1100   16.4258    3.4750 H   0  0  0  0  0
   22.7543   17.9896    5.9390 H   0  0  0  0  0
   22.7522   17.7774    8.1550 H   0  0  0  0  0
   23.2572   14.7829    8.1597 H   0  0  0  0  0
   21.6530   15.5367    8.0796 H   0  0  0  0  0
   22.7287   15.8213    9.4567 H   0  0  0  0  0
   26.3841   18.1962    8.0147 H   0  0  0  0  0
   25.7069   20.3276    7.9722 H   0  0  0  0  0
   22.7291   19.7939    7.6506 H   0  0  0  0  0
   23.8484   19.8327    6.2786 H   0  0  0  0  0
   24.1766   21.8413    5.3502 H   0  0  0  0  0
   23.8893   23.3146    6.2142 H   0  0  0  0  0
   24.9972   20.2295   11.5207 H   0  0  0  0  0
   26.9545   21.2327   11.4613 H   0  0  0  0  0
   27.5964   20.1026    8.6967 H   0  0  0  0  0
   27.7934   19.2044   10.1855 H   0  0  0  0  0
   29.3986   20.8999   11.0344 H   0  0  0  0  0
   29.1210   21.9264    9.6287 H   0  0  0  0  0
   29.8321   21.2190    7.4634 H   0  0  0  0  0
   31.0087   19.9428    7.3693 H   0  0  0  0  0
   25.6255   24.0403   10.0329 H   0  0  0  0  0
    6.4825    3.6006   -4.2415 H   0  0  0  0  0
    5.2490    2.5790   -8.0076 H   0  0  0  0  0
    2.9225    2.8477   -6.0309 H   0  0  0  0  0
    3.8335    1.3728   -6.2404 H   0  0  0  0  0
    3.6899    0.0621   -8.3379 H   0  0  0  0  0
    2.3691   -0.4477  -10.3606 H   0  0  0  0  0
    0.6276    1.1293  -11.1461 H   0  0  0  0  0
    0.1895    3.2209   -9.8930 H   0  0  0  0  0
    1.4913    3.7540   -7.8708 H   0  0  0  0  0
    3.7914    5.0221   -7.0820 H   0  0  0  0  0
    6.5089    3.7599   -9.2170 H   0  0  0  0  0
    6.3523    5.1632  -10.2750 H   0  0  0  0  0
    4.3262    2.9315  -10.1839 H   0  0  0  0  0
    6.4783    4.9258  -12.3402 H   0  0  0  0  0
    4.9532    5.7516  -12.7609 H   0  0  0  0  0
    6.2041    3.3957  -14.1540 H   0  0  0  0  0
    3.8433    5.7820  -16.4706 H   0  0  0  0  0
    2.8076    5.6872  -13.5838 H   0  0  0  0  0
    2.4301    4.4124  -14.7126 H   0  0  0  0  0
    1.0549    4.8492  -16.7433 H   0  0  0  0  0
   -0.7284    6.2395  -17.7349 H   0  0  0  0  0
   -1.2140    8.4916  -16.8141 H   0  0  0  0  0
    0.0858    9.3464  -14.8815 H   0  0  0  0  0
    1.8673    7.9640  -13.8702 H   0  0  0  0  0
    5.5508    7.0667  -15.5931 H   0  0  0  0  0
    4.1072    7.7401  -15.2663 H   0  0  0  0  0
    6.0889    6.1239   -2.4504 H   0  0  0  0  0
  1  2  1  0  0  0
  1133  1  0  0  0
  1134  1  0  0  0
  1135  1  0  0  0
  2132  1  0  0  0
  2  3  1  0  0  0
  2136  1  0  0  0
  3101  1  0  0  0
  3  4  1  0  0  0
  3137  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6138  1  0  0  0
  7  8  1  0  0  0
  7139  1  0  0  0
  7140  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10141  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11142  1  0  0  0
 12143  1  0  0  0
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 12145  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
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 26 27  1  0  0  0
 26158  1  0  0  0
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 29 30  1  0  0  0
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M  END

>  <Chemical Name>
OFQ/N,Iodo[Tyr14]

>  <PubChem CID>
91898996

>  <Formula>
C82H126IN27O22

>  <Molecular Weight>
1968.981000

>  <IUPAC Name>


>  <XlogP>
-10.1

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)I)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)I)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C82H126IN27O22/c1-43(98-64(116)41-97-79(130)66(46(4)112)110-77(128)57(36-48-19-9-6-10-20-48)101-65(117)40-95-63(115)39-96-70(121)51(86)35-47-17-7-5-8-18-47)67(118)102-54(23-15-33-93-81(89)90)71(122)105-53(22-12-14-32-85)74(125)109-60(42-111)78(129)100-44(2)68(119)103-55(24-16-34-94-82(91)92)72(123)104-52(21-11-13-31-84)73(124)108-58(37-49-25-27-50(83)28-26-49)75(126)99-45(3)69(120)107-59(38-62(88)114)76(127)106-56(80(131)132)29-30-61(87)113/h5-10,17-20,25-28,43-46,51-60,66,111-112H,11-16,21-24,29-42,84-86H2,1-4H3,(H2,87,113)(H2,88,114)(H,95,115)(H,96,121)(H,97,130)(H,98,116)(H,99,126)(H,100,129)(H,101,117)(H,102,118)(H,103,119)(H,104,123)(H,105,122)(H,106,127)(H,107,120)(H,108,124)(H,109,125)(H,110,128)(H,131,132)(H4,89,90,93)(H4,91,92,94)/t43-,44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

>  <InChI Key>
GPIQJTKAGJECTD-VDVVPONDSA-N

