
 Et 1

330336  0  0  0  0  0  0  0  0999 V2000
   14.7252    7.0072   -9.7951 C   0  0  0  0  0
   14.9510    7.8209   -8.5254 C   0  0  0  0  0
   15.3643    6.9781   -7.2980 C   0  0  0  0  0
   16.5442    6.0365   -7.5837 C   0  0  0  0  0
   15.5144    7.7775   -5.9552 C   0  0  0  0  0
   14.7892    9.1380   -5.8647 C   0  0  0  0  0
   15.4219   10.1966   -5.8167 O   0  0  0  0  0
   13.4335    9.2632   -5.9715 N   0  0  0  0  0
   12.3425    8.6051   -5.2044 C   0  0  0  0  0
   12.2184    7.0568   -5.2998 C   0  0  0  0  0
   12.7213    6.2729   -4.0813 C   0  0  0  0  0
   10.7417    6.6631   -5.5788 C   0  0  0  0  0
   10.5412    5.1994   -5.9514 C   0  0  0  0  0
   12.3693    9.2337   -3.7951 C   0  0  0  0  0
   13.1855    8.8660   -2.9456 O   0  0  0  0  0
   11.6355   10.3393   -3.4836 N   0  0  0  0  0
   10.5077   11.0519   -4.1197 C   0  0  0  0  0
   10.7410   11.5784   -5.5418 C   0  0  0  0  0
    9.6590   12.5095   -6.0052 C   0  0  0  0  0
    8.5050   12.1426   -6.6734 C   0  0  0  0  0
    7.7709   13.2715   -6.9190 N   0  0  0  0  0
    8.4250   14.3769   -6.4287 C   0  0  0  0  0
    8.0529   15.7262   -6.4580 C   0  0  0  0  0
    8.9282   16.6515   -5.8840 C   0  0  0  0  0
   10.1258   16.2402   -5.3038 C   0  0  0  0  0
   10.4807   14.8862   -5.2802 C   0  0  0  0  0
    9.6154   13.9318   -5.8531 C   0  0  0  0  0
    9.2479   10.1967   -4.0338 C   0  0  0  0  0
    9.0490    9.1440   -4.6190 O   0  0  0  0  0
    8.3497   10.6626   -3.1426 O   0  0  0  0  0
   16.8688    7.7447   -5.3445 N   0  0  0  0  0
   18.0999    8.2594   -5.5809 C   0  0  0  0  0
   19.0360    7.6189   -5.0780 O   0  0  0  0  0
   18.4208    9.6038   -6.2663 C   0  0  0  0  0
   17.8755    9.7611   -7.6692 C   0  0  0  0  0
   18.9078   10.3949   -8.5558 C   0  0  0  0  0
   19.3485   11.5278   -8.4643 O   0  0  0  0  0
   19.3670    9.5550   -9.5016 O   0  0  0  0  0
   18.0655   10.7002   -5.3582 N   0  0  0  0  0
   18.9403   11.4234   -4.5828 C   0  0  0  0  0
   18.5799   11.8119   -3.4711 O   0  0  0  0  0
   20.2711   11.8956   -5.2100 C   0  0  0  0  0
   21.5199   11.4896   -4.4175 C   0  0  0  0  0
   22.3564   10.3834   -5.0992 C   0  0  0  0  0
   23.0559   10.8958   -6.3617 C   0  0  0  0  0
   23.4044    9.8455   -4.1208 C   0  0  0  0  0
   20.2060   13.3242   -5.5676 N   0  0  0  0  0
   20.2109   14.5120   -4.9179 C   0  0  0  0  0
   20.1913   15.5112   -5.6544 O   0  0  0  0  0
   20.0603   14.7354   -3.3962 C   0  0  0  0  0
   18.5738   14.9825   -3.0819 C   0  0  0  0  0
   18.3331   15.6578   -1.7688 C   0  0  0  0  0
   17.5827   16.7834   -1.5019 C   0  0  0  0  0
   17.5992   16.9189   -0.1414 N   0  0  0  0  0
   18.3527   15.8995    0.3621 C   0  0  0  0  0
   18.8304   15.1408   -0.5952 N   0  0  0  0  0
   20.6719   13.7281   -2.5366 N   0  0  0  0  0
   21.9190   13.7270   -1.9782 C   0  0  0  0  0
   22.2979   12.7307   -1.3517 O   0  0  0  0  0
   22.8555   14.9410   -2.1577 C   0  0  0  0  0
   22.5024   16.0818   -1.1808 C   0  0  0  0  0
   23.1303   15.8366    0.5317 S   0  0  0  0  0
   23.0394   17.7424    1.3120 S   0  0  0  0  0
   21.3239   17.8022    1.9462 C   0  0  0  0  0
   20.8752   19.2063    2.3842 C   0  0  0  0  0
   21.5596   19.6664    3.6903 C   0  0  0  0  0
   22.0619   18.9028    4.5076 O   0  0  0  0  0
   21.4804   21.0266    3.8881 N   0  0  0  0  0
   22.2690   21.7130    4.9048 C   0  0  0  0  0
   22.3982   23.1846    4.4751 C   0  0  0  0  0
   21.7323   23.6635    3.5573 O   0  0  0  0  0
   23.3506   23.9025    5.1571 N   0  0  0  0  0
   23.7861   25.2353    4.7408 C   0  0  0  0  0
   25.0463   25.1792    3.8559 C   0  0  0  0  0
   24.7527   24.3444    2.2534 S   0  0  0  0  0
   26.6180   24.2934    1.4046 S   0  0  0  0  0
   27.3621   22.7930    2.1539 C   0  0  0  0  0
   28.6528   22.3533    1.4418 C   0  0  0  0  0
   28.4128   21.9000   -0.0148 C   0  0  0  0  0
   28.9963   22.4177   -0.9656 O   0  0  0  0  0
   27.5308   20.8500   -0.1819 N   0  0  0  0  0
   27.0961   20.4444   -1.5318 C   0  0  0  0  0
   28.0386   19.3440   -2.0830 C   0  0  0  0  0
   28.2208   19.1834   -3.2858 O   0  0  0  0  0
   28.5103   18.4527   -1.1332 N   0  0  0  0  0
   29.3879   17.3325   -1.5009 C   0  0  0  0  0
   28.5707   16.2400   -2.2444 C   0  0  0  0  0
   28.7836   15.8983   -3.4014 O   0  0  0  0  0
   27.6473   15.6246   -1.4162 N   0  0  0  0  0
   26.6706   14.6035   -1.8176 C   0  0  0  0  0
   25.3314   15.2725   -2.1939 C   0  0  0  0  0
   25.2262   16.4414   -2.5508 O   0  0  0  0  0
   24.2339   14.4517   -2.0354 N   0  0  0  0  0
   27.0802   13.5640   -2.8783 C   0  0  0  0  0
   27.9976   12.4875   -2.3400 C   0  0  0  0  0
   27.4741   11.2517   -1.9329 C   0  0  0  0  0
   28.3159   10.2552   -1.4355 C   0  0  0  0  0
   29.6865   10.4857   -1.3318 C   0  0  0  0  0
   30.2169   11.7108   -1.7300 C   0  0  0  0  0
   29.3772   12.7041   -2.2359 C   0  0  0  0  0
   30.6691   17.7501   -2.2432 C   0  0  0  0  0
   31.7465   16.6857   -2.1598 C   0  0  0  0  0
   31.9715   15.8246   -3.2437 C   0  0  0  0  0
   32.9188   14.8027   -3.1584 C   0  0  0  0  0
   33.6456   14.6421   -1.9845 C   0  0  0  0  0
   33.4453   15.4906   -0.9025 C   0  0  0  0  0
   32.4986   16.5133   -0.9888 C   0  0  0  0  0
   34.5703   13.6482   -1.8537 O   0  0  0  0  0
   25.6270   19.9528   -1.5162 C   0  0  0  0  0
   24.6940   20.9592   -0.8279 C   0  0  0  0  0
   25.1055   19.7099   -2.9389 C   0  0  0  0  0
   29.6577   23.4131    1.4486 N   0  0  0  0  0
   30.5610   23.5923    2.4675 C   0  0  0  0  0
   30.6446   22.8247    3.4218 O   0  0  0  0  0
   31.3560   24.9080    2.3561 C   0  0  0  0  0
   30.4871   25.9636    2.8672 N   0  0  0  0  0
   29.6010   26.6366    2.0506 C   0  0  0  0  0
   29.5555   26.4199    0.8420 O   0  0  0  0  0
   28.5880   27.5392    2.8076 C   0  0  0  0  0
   29.2714   28.3807    3.7935 N   0  0  0  0  0
   29.6228   27.9212    5.0464 C   0  0  0  0  0
   29.4527   26.7471    5.3719 O   0  0  0  0  0
   30.3665   28.9529    5.9114 C   0  0  0  0  0
   30.2570   28.6802    7.3459 N   0  0  0  0  0
   29.0572   28.8989    7.9902 C   0  0  0  0  0
   27.9791   29.0116    7.4025 O   0  0  0  0  0
   29.1994   29.2718    9.4794 C   0  0  0  0  0
   28.8395   30.6928    9.4732 N   0  0  0  0  0
   29.7487   31.6214    8.9884 C   0  0  0  0  0
   30.9629   31.4350    9.0087 O   0  0  0  0  0
   29.1112   32.9594    8.5430 C   0  0  0  0  0
   27.7179   32.7281    8.1234 N   0  0  0  0  0
   27.4271   32.2768    6.8458 C   0  0  0  0  0
   28.3237   32.0113    6.0456 O   0  0  0  0  0
   25.9546   31.9203    6.5493 C   0  0  0  0  0
   25.7307   30.5274    6.9631 N   0  0  0  0  0
   24.8318   29.7208    6.2920 C   0  0  0  0  0
   24.1684   30.0839    5.3232 O   0  0  0  0  0
   24.6767   28.3107    6.8838 C   0  0  0  0  0
   24.2164   27.4054    5.8251 N   0  0  0  0  0
   24.1345   26.0453    6.0012 C   0  0  0  0  0
   24.3795   25.5145    7.0850 O   0  0  0  0  0
   23.7038   28.3819    8.0721 C   0  0  0  0  0
   23.9680   27.3573    9.0305 O   0  0  0  0  0
   24.9713   32.8985    7.2172 C   0  0  0  0  0
   23.6817   32.8380    6.6210 O   0  0  0  0  0
   29.2084   33.9642    9.7003 C   0  0  0  0  0
   29.1512   35.4413    9.2600 C   0  0  0  0  0
   27.7814   35.8487    8.7182 C   0  0  0  0  0
   29.5263   36.3448   10.4392 C   0  0  0  0  0
   28.2272   28.4561   10.3310 C   0  0  0  0  0
   28.3736   28.7972   11.8127 C   0  0  0  0  0
   27.2350   27.7804   12.8013 S   0  0  0  0  0
   27.5953   28.4723   14.4327 C   0  0  0  0  0
   31.8275   28.9787    5.4670 C   0  0  0  0  0
   32.4481   30.2463    5.9601 C   0  0  0  0  0
   32.4881   31.3073    5.3607 O   0  0  0  0  0
   32.8643   30.1341    7.2372 O   0  0  0  0  0
   27.7738   28.3936    1.8267 C   0  0  0  0  0
   26.6351   29.1591    2.5113 C   0  0  0  0  0
   25.8232   29.9624    1.4917 C   0  0  0  0  0
   24.6548   30.6875    2.1564 C   0  0  0  0  0
   23.9075   31.4549    1.1651 N   0  0  0  0  0
   32.6594   24.8648    3.1552 C   0  0  0  0  0
   33.5368   26.0727    2.8347 C   0  0  0  0  0
   34.6764   26.1844    3.8081 C   0  0  0  0  0
   34.6448   26.8920    4.8045 O   0  0  0  0  0
   35.7385   25.4158    3.4910 O   0  0  0  0  0
   21.6648   21.6184    6.3061 C   0  0  0  0  0
   22.6279   22.0235    7.2832 O   0  0  0  0  0
   21.0391   20.2458    1.3317 N   0  0  0  0  0
   15.6603    6.5850  -10.1748 H   0  0  0  0  0
   14.3135    7.6488  -10.5812 H   0  0  0  0  0
   14.0159    6.1926   -9.6194 H   0  0  0  0  0
   15.6837    8.5976   -8.7407 H   0  0  0  0  0
   14.0077    8.3345   -8.3140 H   0  0  0  0  0
   14.5225    6.2926   -7.1402 H   0  0  0  0  0
   17.4387    6.5794   -7.8980 H   0  0  0  0  0
   16.2956    5.3208   -8.3744 H   0  0  0  0  0
   16.7910    5.4383   -6.6999 H   0  0  0  0  0
   14.9796    7.1671   -5.2267 H   0  0  0  0  0
   13.2647   10.2618   -6.0321 H   0  0  0  0  0
   11.4574    8.9914   -5.7045 H   0  0  0  0  0
   12.7776    6.7313   -6.1774 H   0  0  0  0  0
   12.0367    6.3753   -3.2322 H   0  0  0  0  0
   12.8005    5.2060   -4.3146 H   0  0  0  0  0
   13.7113    6.5889   -3.7497 H   0  0  0  0  0
   10.1280    6.8842   -4.6987 H   0  0  0  0  0
   10.3517    7.2665   -6.4080 H   0  0  0  0  0
   10.7723    4.5334   -5.1156 H   0  0  0  0  0
    9.4954    5.0268   -6.2271 H   0  0  0  0  0
   11.1661    4.9216   -6.8055 H   0  0  0  0  0
   11.8204   10.6156   -2.5242 H   0  0  0  0  0
   10.3486   11.9231   -3.4689 H   0  0  0  0  0
   10.7965   10.7683   -6.2732 H   0  0  0  0  0
   11.7079   12.0951   -5.5858 H   0  0  0  0  0
    8.1439   11.1741   -6.9966 H   0  0  0  0  0
    6.8807   13.2980   -7.3963 H   0  0  0  0  0
    7.1223   16.0502   -6.9124 H   0  0  0  0  0
    8.6714   17.7081   -5.8941 H   0  0  0  0  0
   10.7949   16.9781   -4.8674 H   0  0  0  0  0
   11.4208   14.5832   -4.8284 H   0  0  0  0  0
    7.6218   10.0066   -3.1518 H   0  0  0  0  0
   17.0043    6.9177   -4.7714 H   0  0  0  0  0
   19.5142    9.5782   -6.3349 H   0  0  0  0  0
   16.9699   10.3695   -7.7283 H   0  0  0  0  0
   17.6566    8.7809   -8.0940 H   0  0  0  0  0
   20.0304   10.0794  -10.0003 H   0  0  0  0  0
   17.1450   10.5974   -4.9299 H   0  0  0  0  0
   20.3415   11.4285   -6.1906 H   0  0  0  0  0
   21.2224   11.1268   -3.4268 H   0  0  0  0  0
   22.1788   12.3530   -4.2756 H   0  0  0  0  0
   21.6981    9.5513   -5.3749 H   0  0  0  0  0
   23.7230   11.7341   -6.1317 H   0  0  0  0  0
   22.3387   11.2349   -7.1149 H   0  0  0  0  0
   23.6580   10.1034   -6.8189 H   0  0  0  0  0
   24.0013    9.0540   -4.5863 H   0  0  0  0  0
   24.0866   10.6373   -3.7923 H   0  0  0  0  0
   22.9246    9.4209   -3.2327 H   0  0  0  0  0
   20.2104   13.4844   -6.5706 H   0  0  0  0  0
   20.5925   15.6750   -3.2106 H   0  0  0  0  0
   18.0048   14.0498   -3.0870 H   0  0  0  0  0
   18.1311   15.6050   -3.8714 H   0  0  0  0  0
   17.0248   17.4542   -2.1437 H   0  0  0  0  0
   17.1170   17.6238    0.3992 H   0  0  0  0  0
   18.5166   15.7578    1.4223 H   0  0  0  0  0
   20.1058   12.9057   -2.3347 H   0  0  0  0  0
   22.7593   15.3035   -3.1875 H   0  0  0  0  0
   21.4210   16.2286   -1.1217 H   0  0  0  0  0
   22.9398   17.0116   -1.5603 H   0  0  0  0  0
   20.6627   17.4685    1.1410 H   0  0  0  0  0
   21.2353   17.0955    2.7780 H   0  0  0  0  0
   19.8044   19.1551    2.6199 H   0  0  0  0  0
   21.1931   21.5736    3.0720 H   0  0  0  0  0
   23.2776   21.2796    4.8965 H   0  0  0  0  0
   23.7080   23.5273    6.0384 H   0  0  0  0  0
   22.9630   25.7405    4.2213 H   0  0  0  0  0
   25.4026   26.1920    3.6442 H   0  0  0  0  0
   25.8442   24.6453    4.3858 H   0  0  0  0  0
   26.6238   21.9856    2.1309 H   0  0  0  0  0
   27.5818   23.0226    3.2024 H   0  0  0  0  0
   29.0689   21.4892    1.9751 H   0  0  0  0  0
   27.0820   20.4153    0.6133 H   0  0  0  0  0
   27.1934   21.3129   -2.1950 H   0  0  0  0  0
   28.5796   18.8214   -0.1956 H   0  0  0  0  0
   29.6746   16.8908   -0.5363 H   0  0  0  0  0
   27.3687   16.1815   -0.6191 H   0  0  0  0  0
   26.4697   14.0723   -0.8763 H   0  0  0  0  0
   24.3304   13.5586   -1.5573 H   0  0  0  0  0
   26.1829   13.0650   -3.2696 H   0  0  0  0  0
   27.5273   14.0183   -3.7670 H   0  0  0  0  0
   26.4077   11.0506   -2.0091 H   0  0  0  0  0
   27.9014    9.2981   -1.1305 H   0  0  0  0  0
   30.3411    9.7105   -0.9433 H   0  0  0  0  0
   31.2848   11.8968   -1.6502 H   0  0  0  0  0
   29.8113   13.6482   -2.5558 H   0  0  0  0  0
   31.0713   18.6735   -1.8058 H   0  0  0  0  0
   30.4660   17.9823   -3.2954 H   0  0  0  0  0
   31.3878   15.9337   -4.1577 H   0  0  0  0  0
   33.0614   14.1440   -4.0090 H   0  0  0  0  0
   34.0221   15.3528    0.0076 H   0  0  0  0  0
   32.3492   17.1680   -0.1338 H   0  0  0  0  0
   34.6094   13.1579   -2.6916 H   0  0  0  0  0
   25.5674   19.0050   -0.9654 H   0  0  0  0  0
   24.7709   21.9495   -1.2898 H   0  0  0  0  0
   23.6505   20.6337   -0.8990 H   0  0  0  0  0
   24.9254   21.0601    0.2368 H   0  0  0  0  0
   25.1590   20.6234   -3.5406 H   0  0  0  0  0
   24.0611   19.3799   -2.9179 H   0  0  0  0  0
   25.6771   18.9331   -3.4528 H   0  0  0  0  0
   29.5629   24.1417    0.7378 H   0  0  0  0  0
   31.5806   25.0872    1.2974 H   0  0  0  0  0
   30.2279   25.9110    3.8554 H   0  0  0  0  0
   27.9135   26.8608    3.3451 H   0  0  0  0  0
   29.5254   29.3234    3.5193 H   0  0  0  0  0
   29.8985   29.9300    5.7389 H   0  0  0  0  0
   31.0916   28.9027    7.8861 H   0  0  0  0  0
   30.2324   29.1482    9.8211 H   0  0  0  0  0
   27.8847   30.8779    9.1927 H   0  0  0  0  0
   29.6845   33.3057    7.6750 H   0  0  0  0  0
   26.9894   32.8275    8.8180 H   0  0  0  0  0
   25.8239   31.9811    5.4615 H   0  0  0  0  0
   26.5536   30.0089    7.2860 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Et 1

>  <PubChem CID>
44284481

>  <Formula>
C109H159N25O32S5

>  <Molecular Weight>
2491.914000

>  <IUPAC Name>


>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
32

>  <Hydrogen Bond Acceptors>
40

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=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)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=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]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H]5CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N

>  <InChI Std. ID>
InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1

>  <InChI Key>
ZUBDGKVDJUIMQQ-UBFCDGJISA-N

