
 M35 Peptide

313321  0  0  0  0  0  0  0  0999 V2000
    6.0792    4.3009   -3.0391 C   0  0  0  0  0
    5.7916    3.2393   -1.9737 C   0  0  0  0  0
    4.2864    2.9851   -1.8972 C   0  0  0  0  0
    6.6112    1.9638   -2.2735 C   0  0  0  0  0
    6.4872    0.8733   -1.1938 C   0  0  0  0  0
    5.2854   -0.0754   -1.3820 C   0  0  0  0  0
    4.6771   -0.4919   -0.3928 O   0  0  0  0  0
    4.8229   -0.4227   -2.6212 N   0  0  0  0  0
    5.3971   -1.5170   -3.4478 C   0  0  0  0  0
    6.9069   -1.4373   -3.7010 C   0  0  0  0  0
    7.4048   -2.3279   -4.8614 C   0  0  0  0  0
    6.9223   -1.8302   -6.2254 C   0  0  0  0  0
    8.9363   -2.3744   -4.8510 C   0  0  0  0  0
    4.9953   -2.8630   -2.7938 C   0  0  0  0  0
    5.7859   -3.5362   -2.1315 O   0  0  0  0  0
    3.6923   -3.2720   -2.8555 N   0  0  0  0  0
    2.6338   -2.8308   -3.7517 C   0  0  0  0  0
    2.6160   -3.6612   -5.0436 C   0  0  0  0  0
    3.3612   -3.3428   -5.9753 O   0  0  0  0  0
    1.8107   -4.7868   -5.1075 N   0  0  0  0  0
    1.9465   -5.6853   -6.2423 C   0  0  0  0  0
    0.9978   -6.8366   -5.9578 C   0  0  0  0  0
    0.9849   -6.9236   -4.4374 C   0  0  0  0  0
    1.2532   -5.4993   -3.9524 C   0  0  0  0  0
    0.0911   -4.8023   -3.2110 C   0  0  0  0  0
    0.1460   -4.7632   -1.9734 O   0  0  0  0  0
   -0.9344   -4.1680   -3.8704 N   0  0  0  0  0
   -1.8168   -3.2895   -3.1124 C   0  0  0  0  0
   -2.7614   -2.6810   -4.1431 C   0  0  0  0  0
   -2.0557   -2.9590   -5.4653 C   0  0  0  0  0
   -1.4564   -4.3411   -5.2475 C   0  0  0  0  0
   -2.4098   -5.5870   -5.1942 C   0  0  0  0  0
   -2.1505   -6.4912   -4.3832 O   0  0  0  0  0
   -3.4640   -5.7907   -6.0535 N   0  0  0  0  0
   -4.1681   -7.0679   -5.9756 C   0  0  0  0  0
   -5.2153   -7.0250   -7.0720 C   0  0  0  0  0
   -5.5487   -5.5437   -7.1411 C   0  0  0  0  0
   -4.1769   -4.8738   -6.9489 C   0  0  0  0  0
   -3.4886   -4.7029   -8.3198 C   0  0  0  0  0
   -2.4620   -5.2955   -8.6418 O   0  0  0  0  0
   -4.1580   -3.8463   -9.1732 N   0  0  0  0  0
   -3.7305   -3.6953  -10.5527 C   0  0  0  0  0
   -2.5654   -2.7149  -10.6818 C   0  0  0  0  0
   -2.3591   -1.8435   -9.8314 O   0  0  0  0  0
   -1.7860   -2.7149  -11.8035 N   0  0  0  0  0
   -1.6359   -3.7278  -12.8643 C   0  0  0  0  0
   -1.2090   -5.1069  -12.3218 C   0  0  0  0  0
   -0.5159   -5.9668  -13.3556 C   0  0  0  0  0
    0.8782   -5.9306  -13.4920 C   0  0  0  0  0
    1.5180   -6.7482  -14.4254 C   0  0  0  0  0
    0.7712   -7.6039  -15.2330 C   0  0  0  0  0
   -0.6165   -7.6396  -15.1121 C   0  0  0  0  0
   -1.2583   -6.8240  -14.1792 C   0  0  0  0  0
   -2.9074   -3.7899  -13.7422 C   0  0  0  0  0
   -3.8462   -4.5438  -13.4635 O   0  0  0  0  0
   -3.0893   -2.9552  -14.8081 N   0  0  0  0  0
   -2.3317   -1.7733  -15.2720 C   0  0  0  0  0
   -2.3480   -0.6147  -14.2644 C   0  0  0  0  0
   -2.3291    0.6443  -14.9400 O   0  0  0  0  0
   -0.9053   -2.1765  -15.6885 C   0  0  0  0  0
    0.0783   -1.7832  -15.0558 O   0  0  0  0  0
   -0.7826   -3.0947  -16.7073 N   0  0  0  0  0
    0.4621   -3.8204  -16.9046 C   0  0  0  0  0
    0.1331   -4.8620  -17.9722 C   0  0  0  0  0
   -1.3924   -4.8406  -18.0216 C   0  0  0  0  0
   -1.7223   -3.3784  -17.8175 C   0  0  0  0  0
   -1.3495   -2.3444  -18.9271 C   0  0  0  0  0
   -0.9292   -1.2224  -18.5925 O   0  0  0  0  0
   -1.5155   -2.4521  -20.2617 N   0  0  0  0  0
   -2.0495   -3.4103  -21.2427 C   0  0  0  0  0
   -1.2393   -4.6940  -21.4538 C   0  0  0  0  0
   -1.5487   -5.3719  -22.7720 C   0  0  0  0  0
   -0.8798   -4.9936  -23.9429 C   0  0  0  0  0
   -1.1633   -5.6287  -25.1529 C   0  0  0  0  0
   -2.1172   -6.6438  -25.2045 C   0  0  0  0  0
   -2.7930   -7.0231  -24.0465 C   0  0  0  0  0
   -2.5126   -6.3895  -22.8351 C   0  0  0  0  0
   -3.5427   -3.6237  -20.9655 C   0  0  0  0  0
   -3.9293   -4.3310  -20.0312 O   0  0  0  0  0
   -4.4878   -2.9481  -21.6878 N   0  0  0  0  0
   -4.3553   -1.9204  -22.7400 C   0  0  0  0  0
   -3.6074   -0.6564  -22.2874 C   0  0  0  0  0
   -4.0181    0.5808  -23.0968 C   0  0  0  0  0
   -3.1262    1.7827  -22.7781 C   0  0  0  0  0
   -3.5379    2.9339  -23.5619 N   0  0  0  0  0
   -4.6062    3.7059  -23.2684 C   0  0  0  0  0
   -5.1771    3.8830  -22.1367 N   0  0  0  0  0
   -5.0735    4.3506  -24.3534 N   0  0  0  0  0
   -3.7897   -2.5309  -24.0406 C   0  0  0  0  0
   -3.0232   -1.9451  -24.7974 O   0  0  0  0  0
   -4.3076   -3.7495  -24.3789 N   0  0  0  0  0
    7.7334    0.1341   -1.0347 N   0  0  0  0  0
    8.3204   -0.4246    0.0552 C   0  0  0  0  0
    9.3859   -1.0221   -0.1384 O   0  0  0  0  0
    7.7989   -0.2511    1.4967 C   0  0  0  0  0
    7.9191    1.2149    1.9556 C   0  0  0  0  0
    8.1554    1.3368    3.4449 C   0  0  0  0  0
    9.4347    1.1139    3.9765 C   0  0  0  0  0
    9.6455    1.1751    5.3541 C   0  0  0  0  0
    8.5830    1.4621    6.2016 C   0  0  0  0  0
    7.3091    1.6951    5.6943 C   0  0  0  0  0
    7.0958    1.6327    4.3150 C   0  0  0  0  0
    8.8340    1.5021    7.5405 O   0  0  0  0  0
    6.4656   -0.8154    1.7268 N   0  0  0  0  0
    6.0398   -1.6107    2.7553 C   0  0  0  0  0
    4.8472   -1.9088    2.8309 O   0  0  0  0  0
    7.0486   -2.0744    3.8118 C   0  0  0  0  0
    6.5174   -3.1634    4.6197 N   0  0  0  0  0
    6.7621   -4.4995    4.5906 C   0  0  0  0  0
    6.0881   -5.2314    5.3225 O   0  0  0  0  0
    7.8709   -5.1148    3.7153 C   0  0  0  0  0
    7.6142   -4.9572    2.2226 C   0  0  0  0  0
    9.1840   -4.5978    4.1041 N   0  0  0  0  0
   10.0729   -5.0675    5.0212 C   0  0  0  0  0
   10.8924   -4.2612    5.4713 O   0  0  0  0  0
   10.1128   -6.5402    5.4512 C   0  0  0  0  0
    8.9632   -6.9572    6.3630 C   0  0  0  0  0
    9.3961   -8.0951    7.1173 O   0  0  0  0  0
   10.2228   -7.3814    4.2509 N   0  0  0  0  0
   11.3828   -7.8255    3.6932 C   0  0  0  0  0
   11.4707   -7.7791    2.4631 O   0  0  0  0  0
   12.5711   -8.2829    4.5510 C   0  0  0  0  0
   13.4488   -7.1074    4.9709 C   0  0  0  0  0
   14.5881   -7.0302    3.9858 C   0  0  0  0  0
   15.4133   -7.9309    3.8649 O   0  0  0  0  0
   14.6079   -5.9318    3.1843 N   0  0  0  0  0
   12.1252   -9.1104    5.6760 N   0  0  0  0  0
   12.3743  -10.4272    5.9293 C   0  0  0  0  0
   11.6285  -11.0040    6.7285 O   0  0  0  0  0
   13.4788  -11.2454    5.1948 C   0  0  0  0  0
   12.9889  -11.6071    3.7778 C   0  0  0  0  0
   13.7859  -12.7144    3.0664 C   0  0  0  0  0
   13.5023  -14.0954    3.6571 C   0  0  0  0  0
   13.4297  -12.7218    1.5750 C   0  0  0  0  0
   14.7959  -10.5856    5.2016 N   0  0  0  0  0
   15.4660  -10.4498    6.3981 C   0  0  0  0  0
   15.4985   -9.3467    6.9424 O   0  0  0  0  0
   16.2371  -11.6595    6.9708 C   0  0  0  0  0
   15.8059  -11.9737    8.4182 C   0  0  0  0  0
   14.4292  -12.6066    8.5583 C   0  0  0  0  0
   16.7618  -12.8595    9.0154 O   0  0  0  0  0
   16.2501  -12.8519    6.1129 N   0  0  0  0  0
   17.1678  -13.2439    5.1854 C   0  0  0  0  0
   16.7882  -14.0493    4.3289 O   0  0  0  0  0
   18.6184  -12.7274    5.1653 C   0  0  0  0  0
   18.7139  -11.3015    4.6016 C   0  0  0  0  0
   20.1317  -10.9236    4.2845 C   0  0  0  0  0
   20.9940  -10.2232    5.1055 C   0  0  0  0  0
   22.2045  -10.1243    4.4746 N   0  0  0  0  0
   22.1521  -10.7395    3.2461 C   0  0  0  0  0
   23.1447  -10.8869    2.2699 C   0  0  0  0  0
   22.8049  -11.5691    1.0985 C   0  0  0  0  0
   21.5233  -12.0819    0.9140 C   0  0  0  0  0
   20.5434  -11.9283    1.9020 C   0  0  0  0  0
   20.8603  -11.2439    3.0936 C   0  0  0  0  0
   19.2361  -12.8757    6.4870 N   0  0  0  0  0
   19.8324  -13.9840    7.0210 C   0  0  0  0  0
   20.2488  -13.9266    8.1783 O   0  0  0  0  0
   19.9708  -15.2469    6.1658 C   0  0  0  0  0
   21.1770  -15.1757    5.3344 N   0  0  0  0  0
    7.1484    4.5338   -3.0788 H   0  0  0  0  0
    5.5452    5.2308   -2.8161 H   0  0  0  0  0
    5.7678    3.9609   -4.0327 H   0  0  0  0  0
    6.1183    3.6435   -1.0068 H   0  0  0  0  0
    4.0326    2.3479   -1.0453 H   0  0  0  0  0
    3.9161    2.5075   -2.8103 H   0  0  0  0  0
    3.7404    3.9256   -1.7650 H   0  0  0  0  0
    7.6656    2.2629   -2.3514 H   0  0  0  0  0
    6.3344    1.5817   -3.2619 H   0  0  0  0  0
    6.3019    1.3795   -0.2438 H   0  0  0  0  0
    3.8564   -0.6827   -2.4536 H   0  0  0  0  0
    4.8790   -1.4318   -4.4058 H   0  0  0  0  0
    7.4368   -1.7487   -2.7954 H   0  0  0  0  0
    7.1972   -0.4029   -3.9126 H   0  0  0  0  0
    7.0387   -3.3516   -4.7173 H   0  0  0  0  0
    5.8346   -1.8919   -6.3157 H   0  0  0  0  0
    7.3475   -2.4379   -7.0317 H   0  0  0  0  0
    7.2195   -0.7899   -6.3961 H   0  0  0  0  0
    9.3653   -1.3761   -4.9905 H   0  0  0  0  0
    9.3125   -3.0203   -5.6515 H   0  0  0  0  0
    9.3076   -2.7731   -3.9009 H   0  0  0  0  0
    3.5428   -4.1365   -2.3468 H   0  0  0  0  0
    2.7685   -1.7833   -4.0319 H   0  0  0  0  0
    1.6900   -2.8873   -3.2140 H   0  0  0  0  0
    2.9848   -6.0360   -6.2799 H   0  0  0  0  0
    1.7186   -5.1620   -7.1758 H   0  0  0  0  0
   -0.0028   -6.6176   -6.3390 H   0  0  0  0  0
    1.3267   -7.7684   -6.4276 H   0  0  0  0  0
    0.0731   -7.3708   -4.0388 H   0  0  0  0  0
    1.8144   -7.5697   -4.1205 H   0  0  0  0  0
    2.0629   -5.5590   -3.2129 H   0  0  0  0  0
   -1.2095   -2.5241   -2.6168 H   0  0  0  0  0
   -2.3562   -3.8622   -2.3508 H   0  0  0  0  0
   -3.7326   -3.1876   -4.1113 H   0  0  0  0  0
   -2.9319   -1.6144   -3.9712 H   0  0  0  0  0
   -2.6872   -2.8368   -6.3395 H   0  0  0  0  0
   -1.2407   -2.2305   -5.5848 H   0  0  0  0  0
   -0.6564   -4.5445   -5.9562 H   0  0  0  0  0
   -4.6377   -7.1397   -4.9873 H   0  0  0  0  0
   -3.4703   -7.9027   -6.0974 H   0  0  0  0  0
   -4.7851   -7.3601   -8.0233 H   0  0  0  0  0
   -6.0840   -7.6504   -6.8493 H   0  0  0  0  0
   -6.0606   -5.2821   -8.0713 H   0  0  0  0  0
   -6.2092   -5.2793   -6.3055 H   0  0  0  0  0
   -4.3228   -3.9031   -6.4767 H   0  0  0  0  0
   -4.7324   -3.1105   -8.7823 H   0  0  0  0  0
   -4.5801   -3.2981  -11.1157 H   0  0  0  0  0
   -3.4770   -4.6831  -10.9236 H   0  0  0  0  0
   -1.0266   -2.0469  -11.7226 H   0  0  0  0  0
   -0.8127   -3.3599  -13.4742 H   0  0  0  0  0
   -2.0533   -5.6816  -11.9308 H   0  0  0  0  0
   -0.5280   -4.9745  -11.4701 H   0  0  0  0  0
    1.4777   -5.2741  -12.8644 H   0  0  0  0  0
    2.6008   -6.7210  -14.5174 H   0  0  0  0  0
    1.2711   -8.2463  -15.9531 H   0  0  0  0  0
   -1.2001   -8.3114  -15.7362 H   0  0  0  0  0
   -2.3420   -6.8769  -14.0859 H   0  0  0  0  0
   -4.0066   -3.0772  -15.2203 H   0  0  0  0  0
   -2.8441   -1.4298  -16.1790 H   0  0  0  0  0
   -1.5124   -0.6346  -13.5603 H   0  0  0  0  0
   -3.2739   -0.6351  -13.6794 H   0  0  0  0  0
   -1.4285    0.7655  -15.2963 H   0  0  0  0  0
    0.7648   -4.2717  -15.9575 H   0  0  0  0  0
    1.2454   -3.1298  -17.2334 H   0  0  0  0  0
    0.5546   -4.5578  -18.9365 H   0  0  0  0  0
    0.5334   -5.8496  -17.7305 H   0  0  0  0  0
   -1.8313   -5.2923  -18.8971 H   0  0  0  0  0
   -1.7776   -5.4192  -17.1699 H   0  0  0  0  0
   -2.7622   -3.2151  -17.5281 H   0  0  0  0  0
   -1.1633   -1.5982  -20.6812 H   0  0  0  0  0
   -1.9602   -2.8660  -22.1851 H   0  0  0  0  0
   -1.4058   -5.4409  -20.6842 H   0  0  0  0  0
   -0.1662   -4.4660  -21.4195 H   0  0  0  0  0
   -0.1269   -4.2081  -23.9235 H   0  0  0  0  0
   -0.6322   -5.3354  -26.0556 H   0  0  0  0  0
   -2.3259   -7.1454  -26.1464 H   0  0  0  0  0
   -3.5295   -7.8223  -24.0849 H   0  0  0  0  0
   -3.0416   -6.7073  -21.9376 H   0  0  0  0  0
   -5.4277   -3.1165  -21.3445 H   0  0  0  0  0
   -5.3917   -1.6416  -22.9738 H   0  0  0  0  0
   -2.5261   -0.7910  -22.3902 H   0  0  0  0  0
   -3.8091   -0.4621  -21.2268 H   0  0  0  0  0
   -5.0669    0.8220  -22.8847 H   0  0  0  0  0
   -3.9600    0.3727  -24.1718 H   0  0  0  0  0
   -2.0879    1.5472  -23.0392 H   0  0  0  0  0
   -3.1351    2.0066  -21.7062 H   0  0  0  0  0
   -3.4576    2.7645  -24.5598 H   0  0  0  0  0
   -4.6772    3.3614  -21.4173 H   0  0  0  0  0
   -4.3490    4.8442  -24.8589 H   0  0  0  0  0
   -5.7954    5.0034  -24.0605 H   0  0  0  0  0
   -4.7012   -4.3464  -23.6624 H   0  0  0  0  0
   -3.8730   -4.2174  -25.1661 H   0  0  0  0  0
    8.2520   -0.0836   -1.8770 H   0  0  0  0  0
    8.5034   -0.8429    2.0901 H   0  0  0  0  0
    7.0207    1.7856    1.6963 H   0  0  0  0  0
    8.7503    1.7136    1.4396 H   0  0  0  0  0
   10.2762    0.8863    3.3248 H   0  0  0  0  0
   10.6354    0.9972    5.7661 H   0  0  0  0  0
    6.4744    1.9188    6.3514 H   0  0  0  0  0
    6.0933    1.8022    3.9263 H   0  0  0  0  0
    8.0083    1.7073    8.0087 H   0  0  0  0  0
    5.7139   -0.6259    1.0604 H   0  0  0  0  0
    7.2405   -1.2496    4.4990 H   0  0  0  0  0
    7.9755   -2.3752    3.3381 H   0  0  0  0  0
    5.6814   -2.9397    5.1500 H   0  0  0  0  0
    7.8390   -6.1855    3.9257 H   0  0  0  0  0
    7.7690   -3.9364    1.8663 H   0  0  0  0  0
    6.5896   -5.2495    1.9697 H   0  0  0  0  0
    8.2997   -5.5956    1.6537 H   0  0  0  0  0
    9.3450   -3.6104    3.9570 H   0  0  0  0  0
   11.0371   -6.6460    6.0258 H   0  0  0  0  0
    8.0689   -7.2490    5.8074 H   0  0  0  0  0
    8.7055   -6.1611    7.0687 H   0  0  0  0  0
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M  END

>  <Chemical Name>
M35 Peptide

>  <PubChem CID>
16131186

>  <Formula>
C107H153N27O26

>  <Molecular Weight>
2233.564000

>  <IUPAC Name>


>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
27

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)N5CCCC5C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CO)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)CN)O

>  <InChI Std. ID>
InChI=1S/C107H153N27O26/c1-57(2)42-70(123-93(147)71(43-58(3)4)124-95(149)74(47-64-33-35-66(138)36-34-64)121-86(141)52-115-91(145)60(7)118-100(154)78(55-135)128-98(152)77(49-84(109)139)125-94(148)72(44-59(5)6)127-103(157)89(61(8)137)130-99(153)76(119-85(140)50-108)48-65-51-114-68-27-16-15-26-67(65)68)92(146)117-54-88(143)131-38-20-31-82(131)105(159)134-41-21-32-83(134)106(160)133-40-18-29-80(133)101(155)116-53-87(142)120-73(45-62-22-11-9-12-23-62)96(150)129-79(56-136)104(158)132-39-19-30-81(132)102(156)126-75(46-63-24-13-10-14-25-63)97(151)122-69(90(110)144)28-17-37-113-107(111)112/h9-16,22-27,33-36,51,57-61,69-83,89,114,135-138H,17-21,28-32,37-50,52-56,108H2,1-8H3,(H2,109,139)(H2,110,144)(H,115,145)(H,116,155)(H,117,146)(H,118,154)(H,119,140)(H,120,142)(H,121,141)(H,122,151)(H,123,147)(H,124,149)(H,125,148)(H,126,156)(H,127,157)(H,128,152)(H,129,150)(H,130,153)(H4,111,112,113)/t60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-/m0/s1

>  <InChI Key>
JWMXJVFGTXYBFM-AEXVMZOXSA-N

