
 CHEMBL407084

192194  0  0  0  0  0  0  0  0999 V2000
   12.5947    0.7006   -1.3777 C   0  0  0  0  0
   11.5317    0.0257   -0.5017 C   0  0  0  0  0
   10.8720    1.0779    0.3872 C   0  0  0  0  0
   10.5316   -0.7281   -1.4083 C   0  0  0  0  0
    9.5056   -1.6350   -0.6935 C   0  0  0  0  0
    8.2724   -0.8539   -0.1965 C   0  0  0  0  0
    8.1712   -0.6037    1.0144 O   0  0  0  0  0
    7.3105   -0.2920   -0.9607 N   0  0  0  0  0
    6.8001   -0.4103   -2.3377 C   0  0  0  0  0
    7.8320   -0.1063   -3.4304 C   0  0  0  0  0
    7.1993    0.0469   -4.8199 C   0  0  0  0  0
    8.2740    0.1702   -5.8997 C   0  0  0  0  0
    7.6291    0.2709   -7.2006 N   0  0  0  0  0
    7.6726    1.3475   -7.8814 C   0  0  0  0  0
    8.2255    2.5480   -7.6018 N   0  0  0  0  0
    7.0947    1.3895   -9.1014 N   0  0  0  0  0
    6.1281   -1.7782   -2.5398 C   0  0  0  0  0
    6.7973   -2.7380   -2.9438 O   0  0  0  0  0
    4.8379   -2.0348   -2.2049 N   0  0  0  0  0
    3.7788   -1.2671   -1.5296 C   0  0  0  0  0
    4.2187   -0.7229   -0.1623 C   0  0  0  0  0
    3.0707   -0.5357    0.8311 C   0  0  0  0  0
    3.5831   -0.0431    2.1858 C   0  0  0  0  0
    2.4253    0.2878    3.0079 N   0  0  0  0  0
    2.6229    0.6453    4.2192 C   0  0  0  0  0
    3.7748    0.7685    4.9130 N   0  0  0  0  0
    1.5725    0.9623    5.0053 N   0  0  0  0  0
    3.1840   -0.1443   -2.4069 C   0  0  0  0  0
    3.8702    0.5386   -3.1701 O   0  0  0  0  0
    1.8884    0.2518   -2.1996 N   0  0  0  0  0
    0.7179   -0.6108   -2.4329 C   0  0  0  0  0
    0.3500   -1.5289   -1.2712 C   0  0  0  0  0
   -0.4754    0.3443   -2.6681 C   0  0  0  0  0
   -0.9968    0.9724   -1.7421 O   0  0  0  0  0
   -0.9316    0.6213   -3.9199 N   0  0  0  0  0
   -0.4728    0.1638   -5.2419 C   0  0  0  0  0
    0.9405    0.6885   -5.5422 C   0  0  0  0  0
    1.1366    0.9978   -7.0273 C   0  0  0  0  0
    2.5693    1.4459   -7.3168 C   0  0  0  0  0
    2.6418    1.9560   -8.6816 N   0  0  0  0  0
    2.6365    3.2126   -8.9034 C   0  0  0  0  0
    2.5336    4.2583   -8.0545 N   0  0  0  0  0
    2.7452    3.6649  -10.1714 N   0  0  0  0  0
   -0.6181   -1.3741   -5.3438 C   0  0  0  0  0
    0.3606   -2.0914   -5.5662 O   0  0  0  0  0
   -1.8536   -1.9268   -5.0788 N   0  0  0  0  0
   -1.9861   -3.3672   -4.9318 C   0  0  0  0  0
   -3.4401   -3.6026   -4.5422 C   0  0  0  0  0
   -3.9402   -2.2239   -4.1162 C   0  0  0  0  0
   -3.1702   -1.2779   -5.0384 C   0  0  0  0  0
   -3.7698   -1.2159   -6.4707 C   0  0  0  0  0
   -3.0646   -1.2823   -7.4740 O   0  0  0  0  0
   -5.1301   -0.9851   -6.5282 N   0  0  0  0  0
   -6.0224   -1.5699   -7.5477 C   0  0  0  0  0
   -5.3544   -2.2703   -8.7390 C   0  0  0  0  0
   -6.3649   -2.8613   -9.7313 C   0  0  0  0  0
   -5.6501   -3.5633  -10.8903 C   0  0  0  0  0
   -6.6483   -4.2016  -11.8551 C   0  0  0  0  0
   -5.9456   -4.8804  -12.9358 N   0  0  0  0  0
   -6.8788   -2.5682   -6.7403 C   0  0  0  0  0
   -6.5136   -3.6925   -6.4145 O   0  0  0  0  0
   -8.0254   -2.0467   -6.2042 N   0  0  0  0  0
    9.1679   -2.7900   -1.5272 N   0  0  0  0  0
    9.7631   -4.0125   -1.6087 C   0  0  0  0  0
    9.5698   -4.6893   -2.6233 O   0  0  0  0  0
   10.6603   -4.5807   -0.4925 C   0  0  0  0  0
   12.0182   -3.8650   -0.4503 C   0  0  0  0  0
   13.0721   -4.6482    0.2981 C   0  0  0  0  0
   13.7891   -5.6640   -0.3484 C   0  0  0  0  0
   14.7524   -6.3982    0.3444 C   0  0  0  0  0
   15.0052   -6.1277    1.6878 C   0  0  0  0  0
   14.2974   -5.1205    2.3400 C   0  0  0  0  0
   13.3360   -4.3819    1.6492 C   0  0  0  0  0
    9.9657   -4.5932    0.8022 N   0  0  0  0  0
    9.0415   -5.5124    1.2214 C   0  0  0  0  0
    8.8359   -5.6416    2.4309 O   0  0  0  0  0
    8.3347   -6.4134    0.2055 C   0  0  0  0  0
    9.0906   -7.6329   -0.0180 N   0  0  0  0  0
    8.9850   -8.8270    0.6321 C   0  0  0  0  0
    9.7847   -9.7193    0.3460 O   0  0  0  0  0
    7.8853   -9.0051    1.6858 C   0  0  0  0  0
    7.7442  -10.4127    2.0192 N   0  0  0  0  0
    7.9600  -11.0884    3.1769 C   0  0  0  0  0
    7.9462  -12.3239    3.1200 O   0  0  0  0  0
    8.2490  -10.3834    4.5126 C   0  0  0  0  0
    9.6863   -9.8357    4.5403 C   0  0  0  0  0
   10.1656   -9.5400    5.9439 C   0  0  0  0  0
   10.7363  -10.5576    6.7233 C   0  0  0  0  0
   11.1542  -10.3004    8.0306 C   0  0  0  0  0
   10.9950   -9.0244    8.5602 C   0  0  0  0  0
   10.4301   -8.0049    7.8039 C   0  0  0  0  0
   10.0173   -8.2598    6.4954 C   0  0  0  0  0
   11.3847   -8.7307    9.8337 O   0  0  0  0  0
    7.2018   -9.3860    4.8436 N   0  0  0  0  0
   13.1185   -0.0376   -1.9944 H   0  0  0  0  0
   13.3445    1.2079   -0.7614 H   0  0  0  0  0
   12.1454    1.4440   -2.0454 H   0  0  0  0  0
   12.0478   -0.6902    0.1467 H   0  0  0  0  0
   10.2003    1.7247   -0.1868 H   0  0  0  0  0
   11.6248    1.7145    0.8652 H   0  0  0  0  0
   10.3036    0.6097    1.1933 H   0  0  0  0  0
   11.1167   -1.3449   -2.1038 H   0  0  0  0  0
   10.0236    0.0163   -2.0236 H   0  0  0  0  0
    9.9722   -2.0318    0.2116 H   0  0  0  0  0
    6.7035    0.2395   -0.3516 H   0  0  0  0  0
    6.0375    0.3659   -2.4010 H   0  0  0  0  0
    8.5881   -0.8941   -3.4830 H   0  0  0  0  0
    8.3510    0.8287   -3.1868 H   0  0  0  0  0
    6.5505    0.9311   -4.8358 H   0  0  0  0  0
    6.5615   -0.8151   -5.0498 H   0  0  0  0  0
    8.8945   -0.7340   -5.9015 H   0  0  0  0  0
    8.9518    0.9999   -5.6757 H   0  0  0  0  0
    8.4034    2.6990   -6.6179 H   0  0  0  0  0
    7.6706    3.3053   -7.9831 H   0  0  0  0  0
    6.7617    0.4607   -9.3473 H   0  0  0  0  0
    7.7277    1.7338   -9.8118 H   0  0  0  0  0
    4.5987   -2.9928   -2.4357 H   0  0  0  0  0
    3.0082   -2.0200   -1.3712 H   0  0  0  0  0
    4.6973    0.2525   -0.2959 H   0  0  0  0  0
    4.9554   -1.4007    0.2864 H   0  0  0  0  0
    2.5321   -1.4807    0.9688 H   0  0  0  0  0
    2.3519    0.1915    0.4388 H   0  0  0  0  0
    4.2067    0.8473    2.0410 H   0  0  0  0  0
    4.1902   -0.8274    2.6535 H   0  0  0  0  0
    4.6132    0.7700    4.3464 H   0  0  0  0  0
    3.7612    1.5568    5.5494 H   0  0  0  0  0
    0.7068    0.7243    4.5299 H   0  0  0  0  0
    1.6186    0.5099    5.9096 H   0  0  0  0  0
    1.7750    1.1451   -2.6676 H   0  0  0  0  0
    0.9274   -1.2223   -3.3066 H   0  0  0  0  0
    0.3366   -0.9937   -0.3177 H   0  0  0  0  0
    1.0368   -2.3729   -1.1799 H   0  0  0  0  0
   -0.6475   -1.9594   -1.4237 H   0  0  0  0  0
   -1.6345    1.3504   -3.9087 H   0  0  0  0  0
   -1.1783    0.6021   -5.9582 H   0  0  0  0  0
    1.7063   -0.0228   -5.2148 H   0  0  0  0  0
    1.1171    1.6166   -4.9823 H   0  0  0  0  0
    0.4347    1.7873   -7.3249 H   0  0  0  0  0
    0.8989    0.1173   -7.6359 H   0  0  0  0  0
    3.2450    0.5867   -7.2315 H   0  0  0  0  0
    2.9174    2.1719   -6.5736 H   0  0  0  0  0
    2.1896    4.0135   -7.1355 H   0  0  0  0  0
    1.9960    5.0183   -8.4539 H   0  0  0  0  0
    2.9664    2.8821  -10.7811 H   0  0  0  0  0
    3.4537    4.3830  -10.2561 H   0  0  0  0  0
   -1.2944   -3.7069   -4.1541 H   0  0  0  0  0
   -1.7302   -3.8614   -5.8746 H   0  0  0  0  0
   -4.0042   -3.9597   -5.4105 H   0  0  0  0  0
   -3.5429   -4.3477   -3.7481 H   0  0  0  0  0
   -5.0284   -2.1490   -4.1704 H   0  0  0  0  0
   -3.6461   -2.0382   -3.0750 H   0  0  0  0  0
   -3.1309   -0.2597   -4.6503 H   0  0  0  0  0
   -5.5935   -0.7651   -5.6557 H   0  0  0  0  0
   -6.6620   -0.7538   -7.9027 H   0  0  0  0  0
   -4.6988   -3.0765   -8.3858 H   0  0  0  0  0
   -4.7265   -1.5498   -9.2770 H   0  0  0  0  0
   -7.0092   -2.0642  -10.1208 H   0  0  0  0  0
   -7.0141   -3.5842   -9.2241 H   0  0  0  0  0
   -4.9796   -4.3351  -10.4909 H   0  0  0  0  0
   -5.0243   -2.8380  -11.4253 H   0  0  0  0  0
   -7.3105   -3.4368  -12.2749 H   0  0  0  0  0
   -7.2722   -4.9291  -11.3248 H   0  0  0  0  0
   -5.3591   -4.2175  -13.4408 H   0  0  0  0  0
   -6.6186   -5.2441  -13.6085 H   0  0  0  0  0
   -8.4698   -1.2204   -6.5818 H   0  0  0  0  0
   -8.6111   -2.6967   -5.6911 H   0  0  0  0  0
    8.5191   -2.6556   -2.3039 H   0  0  0  0  0
   10.8349   -5.6301   -0.7574 H   0  0  0  0  0
   11.9331   -2.8853    0.0229 H   0  0  0  0  0
   12.3803   -3.6739   -1.4689 H   0  0  0  0  0
   13.6058   -5.8909   -1.3967 H   0  0  0  0  0
   15.3050   -7.1847   -0.1635 H   0  0  0  0  0
   15.7532   -6.7032    2.2269 H   0  0  0  0  0
   14.4941   -4.9118    3.3886 H   0  0  0  0  0
   12.7996   -3.5976    2.1779 H   0  0  0  0  0
   10.4197   -4.1363    1.5839 H   0  0  0  0  0
    8.2015   -5.9107   -0.7518 H   0  0  0  0  0
    7.3367   -6.6411    0.5896 H   0  0  0  0  0
    9.8504   -7.6124   -0.6883 H   0  0  0  0  0
    6.9251   -8.6958    1.2652 H   0  0  0  0  0
    8.1303   -8.3976    2.5527 H   0  0  0  0  0
    7.6562  -11.0459    1.2325 H   0  0  0  0  0
    8.1561  -11.1740    5.2706 H   0  0  0  0  0
    9.7834   -8.9310    3.9291 H   0  0  0  0  0
   10.3719  -10.5608    4.0809 H   0  0  0  0  0
   10.8571  -11.5591    6.3141 H   0  0  0  0  0
   11.5950  -11.1028    8.6135 H   0  0  0  0  0
   10.3113   -7.0135    8.2314 H   0  0  0  0  0
    9.5792   -7.4533    5.9116 H   0  0  0  0  0
   11.7607   -9.5328   10.2316 H   0  0  0  0  0
    7.4739   -8.4720    4.4880 H   0  0  0  0  0
    7.2011   -9.2723    5.8592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 95  1  0  0  0
  1 96  1  0  0  0
  1 97  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 98  1  0  0  0
  3 99  1  0  0  0
  3100  1  0  0  0
  3101  1  0  0  0
  4  5  1  0  0  0
  4102  1  0  0  0
  4103  1  0  0  0
  5 63  1  0  0  0
  5  6  1  0  0  0
  5104  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8105  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9106  1  0  0  0
 10 11  1  0  0  0
 10107  1  0  0  0
 10108  1  0  0  0
 11 12  1  0  0  0
 11109  1  0  0  0
 11110  1  0  0  0
 12 13  1  0  0  0
 12111  1  0  0  0
 12112  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15113  1  0  0  0
 15114  1  0  0  0
 16115  1  0  0  0
 16116  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19117  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20118  1  0  0  0
 21 22  1  0  0  0
 21119  1  0  0  0
 21120  1  0  0  0
 22 23  1  0  0  0
 22121  1  0  0  0
 22122  1  0  0  0
 23 24  1  0  0  0
 23123  1  0  0  0
 23124  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26125  1  0  0  0
 26126  1  0  0  0
 27127  1  0  0  0
 27128  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30129  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31130  1  0  0  0
 32131  1  0  0  0
 32132  1  0  0  0
 32133  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35134  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36135  1  0  0  0
 37 38  1  0  0  0
 37136  1  0  0  0
 37137  1  0  0  0
 38 39  1  0  0  0
 38138  1  0  0  0
 38139  1  0  0  0
 39 40  1  0  0  0
 39140  1  0  0  0
 39141  1  0  0  0
 40 41  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42142  1  0  0  0
 42143  1  0  0  0
 43144  1  0  0  0
 43145  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 50  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47146  1  0  0  0
 47147  1  0  0  0
 48 49  1  0  0  0
 48148  1  0  0  0
 48149  1  0  0  0
 49 50  1  0  0  0
 49150  1  0  0  0
 49151  1  0  0  0
 50 51  1  0  0  0
 50152  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53153  1  0  0  0
 54 60  1  0  0  0
 54 55  1  0  0  0
 54154  1  0  0  0
 55 56  1  0  0  0
 55155  1  0  0  0
 55156  1  0  0  0
 56 57  1  0  0  0
 56157  1  0  0  0
 56158  1  0  0  0
 57 58  1  0  0  0
 57159  1  0  0  0
 57160  1  0  0  0
 58 59  1  0  0  0
 58161  1  0  0  0
 58162  1  0  0  0
 59163  1  0  0  0
 59164  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62165  1  0  0  0
 62166  1  0  0  0
 63 64  1  0  0  0
 63167  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 74  1  0  0  0
 66 67  1  0  0  0
 66168  1  0  0  0
 67 68  1  0  0  0
 67169  1  0  0  0
 67170  1  0  0  0
 68 69  2  0  0  0
 68 73  1  0  0  0
 69 70  1  0  0  0
 69171  1  0  0  0
 70 71  2  0  0  0
 70172  1  0  0  0
 71 72  1  0  0  0
 71173  1  0  0  0
 72 73  2  0  0  0
 72174  1  0  0  0
 73175  1  0  0  0
 74 75  1  0  0  0
 74176  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 78  1  0  0  0
 77177  1  0  0  0
 77178  1  0  0  0
 78 79  1  0  0  0
 78179  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81 82  1  0  0  0
 81180  1  0  0  0
 81181  1  0  0  0
 82 83  1  0  0  0
 82182  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 94  1  0  0  0
 85 86  1  0  0  0
 85183  1  0  0  0
 86 87  1  0  0  0
 86184  1  0  0  0
 86185  1  0  0  0
 87 88  2  0  0  0
 87 92  1  0  0  0
 88 89  1  0  0  0
 88186  1  0  0  0
 89 90  2  0  0  0
 89187  1  0  0  0
 90 91  1  0  0  0
 90 93  1  0  0  0
 91 92  2  0  0  0
 91188  1  0  0  0
 92189  1  0  0  0
 93190  1  0  0  0
 94191  1  0  0  0
 94192  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL407084

>  <PubChem CID>
44333058

>  <Formula>
C60H98N22O12

>  <Molecular Weight>
1319.586000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C60H98N22O12/c1-34(2)29-44(81-55(92)45(31-36-13-5-4-6-14-36)76-48(85)33-73-47(84)32-74-51(88)39(62)30-37-20-22-38(83)23-21-37)54(91)79-42(17-10-26-71-59(66)67)53(90)78-41(16-9-25-70-58(64)65)52(89)75-35(3)50(87)80-43(18-11-27-72-60(68)69)57(94)82-28-12-19-46(82)56(93)77-40(49(63)86)15-7-8-24-61/h4-6,13-14,20-23,34-35,39-46,83H,7-12,15-19,24-33,61-62H2,1-3H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,93)(H,78,90)(H,79,91)(H,80,87)(H,81,92)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1

>  <InChI Key>
AZBFJRKVMWGATI-WCJDZCQJSA-N

