
 CHEMBL415795

204206  0  0  0  0  0  0  0  0999 V2000
    6.5612   -1.0700    3.5024 C   0  0  0  0  0
    7.0257    0.1351    2.6955 C   0  0  0  0  0
    5.9304    0.7362    1.7759 C   0  0  0  0  0
    4.7278    1.2018    2.5978 C   0  0  0  0  0
    6.5702    1.8192    0.8458 C   0  0  0  0  0
    7.3592    1.0751   -0.2656 C   0  0  0  0  0
    8.5965    1.1242   -0.2657 O   0  0  0  0  0
    6.8055    0.2225   -1.1796 N   0  0  0  0  0
    5.5342    0.2359   -1.9489 C   0  0  0  0  0
    4.2430    0.1611   -1.1312 C   0  0  0  0  0
    2.9739    0.1560   -1.9915 C   0  0  0  0  0
    1.7279    0.0753   -1.1067 C   0  0  0  0  0
    0.5340    0.3388   -1.8969 N   0  0  0  0  0
   -0.1286   -0.6139   -2.4259 C   0  0  0  0  0
    0.0878   -1.9462   -2.4236 N   0  0  0  0  0
   -1.2414   -0.3329   -3.1379 N   0  0  0  0  0
    5.6733    1.4587   -2.8833 C   0  0  0  0  0
    5.2946    2.5668   -2.4894 O   0  0  0  0  0
    6.4621    1.3366   -4.0160 N   0  0  0  0  0
    7.2783    2.4711   -4.3931 C   0  0  0  0  0
    8.3801    1.9447   -5.2994 C   0  0  0  0  0
    8.1401    0.4491   -5.4704 C   0  0  0  0  0
    6.8923    0.1074   -4.6761 C   0  0  0  0  0
    5.7313   -0.6255   -5.3926 C   0  0  0  0  0
    5.1558   -1.5377   -4.7756 O   0  0  0  0  0
    5.1771   -0.3463   -6.5921 N   0  0  0  0  0
    5.4261    0.5719   -7.7134 C   0  0  0  0  0
    5.4124    2.0566   -7.3620 C   0  0  0  0  0
    5.1899    2.9437   -8.5966 C   0  0  0  0  0
    5.2663    4.4323   -8.2493 C   0  0  0  0  0
    5.1792    5.2894   -9.5134 C   0  0  0  0  0
    5.2347    6.7102   -9.1939 N   0  0  0  0  0
    6.6318    0.1096   -8.5578 C   0  0  0  0  0
    7.5366    0.8435   -8.9384 O   0  0  0  0  0
    6.5930   -1.1978   -8.9584 N   0  0  0  0  0
    5.6672    2.8190    0.2801 N   0  0  0  0  0
    5.5146    4.1477    0.5119 C   0  0  0  0  0
    4.7967    4.7677   -0.2815 O   0  0  0  0  0
    6.2024    4.9246    1.6522 C   0  0  0  0  0
    5.9974    4.3226    3.0431 C   0  0  0  0  0
    6.1436    5.3757    4.1479 C   0  0  0  0  0
    5.8173    4.7919    5.5215 C   0  0  0  0  0
    5.7258    5.8723    6.4971 N   0  0  0  0  0
    4.5967    6.4271    6.7231 C   0  0  0  0  0
    3.3838    6.2013    6.1718 N   0  0  0  0  0
    4.5032    7.4133    7.6399 N   0  0  0  0  0
    7.6033    5.2013    1.3587 N   0  0  0  0  0
    8.2321    6.2247    0.7267 C   0  0  0  0  0
    9.4720    6.1565    0.7543 O   0  0  0  0  0
    7.5473    7.3539   -0.1132 C   0  0  0  0  0
    6.1387    7.8167    0.2737 C   0  0  0  0  0
    5.6225    8.9993   -0.5600 C   0  0  0  0  0
    4.1526    9.2826   -0.2509 C   0  0  0  0  0
    3.6979   10.4384   -1.0141 N   0  0  0  0  0
    3.2702   10.2888   -2.2080 C   0  0  0  0  0
    3.1609    9.1790   -2.9706 N   0  0  0  0  0
    2.8600   11.3676   -2.9087 N   0  0  0  0  0
    8.4294    8.5330   -0.0527 N   0  0  0  0  0
    9.5729    8.9000   -0.6675 C   0  0  0  0  0
    9.9685   10.0377   -0.3637 O   0  0  0  0  0
   10.4601    7.9790   -1.5562 C   0  0  0  0  0
    9.7442    7.0372   -2.5335 C   0  0  0  0  0
   10.6813    6.3035   -3.5254 C   0  0  0  0  0
   11.7080    5.4238   -2.8070 C   0  0  0  0  0
    9.8523    5.4488   -4.4854 C   0  0  0  0  0
   11.3108    8.8939   -2.3380 N   0  0  0  0  0
   12.3647    9.6768   -2.0222 C   0  0  0  0  0
   12.6746   10.4965   -2.9034 O   0  0  0  0  0
   13.2198    9.6136   -0.7311 C   0  0  0  0  0
   12.9452    8.5653    0.3462 C   0  0  0  0  0
   13.6678    8.8726    1.6431 C   0  0  0  0  0
   13.1072    9.7802    2.5559 C   0  0  0  0  0
   13.7672   10.0882    3.7454 C   0  0  0  0  0
   14.9948    9.4965    4.0321 C   0  0  0  0  0
   15.5613    8.5966    3.1307 C   0  0  0  0  0
   14.9011    8.2826    1.9413 C   0  0  0  0  0
   14.6030    9.4789   -1.2344 N   0  0  0  0  0
   15.4918   10.4545   -1.5729 C   0  0  0  0  0
   16.3484   10.1552   -2.4156 O   0  0  0  0  0
   15.6518   11.7617   -0.7657 C   0  0  0  0  0
   14.4343   12.6210   -0.4918 C   0  0  0  0  0
   16.3344   11.3815    0.4733 N   0  0  0  0  0
   17.6932   11.2074    0.5543 C   0  0  0  0  0
   18.1442   10.2505    1.1842 O   0  0  0  0  0
   18.6093   12.2248   -0.1352 C   0  0  0  0  0
   18.2857   13.5657    0.3285 N   0  0  0  0  0
   18.7786   14.2728    1.3839 C   0  0  0  0  0
   18.1247   15.2583    1.7457 O   0  0  0  0  0
   20.0758   13.8848    2.1251 C   0  0  0  0  0
   19.8958   12.6065    2.9592 C   0  0  0  0  0
   21.0503   12.3147    3.8898 C   0  0  0  0  0
   21.1203   12.9200    5.1509 C   0  0  0  0  0
   22.1863   12.6393    6.0067 C   0  0  0  0  0
   23.1840   11.7603    5.6022 C   0  0  0  0  0
   23.1351   11.1528    4.3525 C   0  0  0  0  0
   22.0667   11.4291    3.4985 C   0  0  0  0  0
   24.2056   11.5129    6.4706 O   0  0  0  0  0
   21.2261   13.8545    1.1911 N   0  0  0  0  0
    7.4074   -1.5058    4.0437 H   0  0  0  0  0
    6.1444   -1.8431    2.8491 H   0  0  0  0  0
    5.8054   -0.7927    4.2425 H   0  0  0  0  0
    7.8810   -0.1844    2.0887 H   0  0  0  0  0
    7.3989    0.9037    3.3835 H   0  0  0  0  0
    5.5692   -0.0900    1.1566 H   0  0  0  0  0
    5.0376    1.7738    3.4752 H   0  0  0  0  0
    4.1655    0.3377    2.9695 H   0  0  0  0  0
    4.0255    1.7968    2.0080 H   0  0  0  0  0
    7.3182    2.3746    1.4198 H   0  0  0  0  0
    7.5707   -0.1780   -1.7098 H   0  0  0  0  0
    5.5628   -0.6804   -2.5395 H   0  0  0  0  0
    4.1549    0.9834   -0.4250 H   0  0  0  0  0
    4.2611   -0.7585   -0.5330 H   0  0  0  0  0
    2.9913   -0.6898   -2.6888 H   0  0  0  0  0
    2.9283    1.0684   -2.5977 H   0  0  0  0  0
    1.7790    0.8469   -0.3285 H   0  0  0  0  0
    1.6874   -0.8800   -0.5720 H   0  0  0  0  0
    0.7599   -2.2693   -1.7415 H   0  0  0  0  0
   -0.7744   -2.4746   -2.3627 H   0  0  0  0  0
   -1.2625   -0.8101   -4.0297 H   0  0  0  0  0
   -1.3193    0.6720   -3.2660 H   0  0  0  0  0
    7.7042    2.9245   -3.4902 H   0  0  0  0  0
    6.6514    3.2249   -4.8783 H   0  0  0  0  0
    8.3912    2.4634   -6.2629 H   0  0  0  0  0
    9.3638    2.1253   -4.8504 H   0  0  0  0  0
    8.0967    0.1496   -6.5140 H   0  0  0  0  0
    8.9984   -0.0924   -5.0506 H   0  0  0  0  0
    7.2207   -0.5911   -3.8965 H   0  0  0  0  0
    4.3893   -0.9676   -6.7370 H   0  0  0  0  0
    4.5575    0.4044   -8.3677 H   0  0  0  0  0
    6.3597    2.3383   -6.9155 H   0  0  0  0  0
    4.6253    2.2608   -6.6259 H   0  0  0  0  0
    4.2132    2.7194   -9.0419 H   0  0  0  0  0
    5.9442    2.7232   -9.3596 H   0  0  0  0  0
    6.2088    4.6416   -7.7277 H   0  0  0  0  0
    4.4508    4.6883   -7.5620 H   0  0  0  0  0
    4.2473    5.0809  -10.0497 H   0  0  0  0  0
    6.0052    5.0474  -10.1917 H   0  0  0  0  0
    6.1112    6.9209   -8.7179 H   0  0  0  0  0
    4.4928    6.9461   -8.5366 H   0  0  0  0  0
    5.8299   -1.8200   -8.7341 H   0  0  0  0  0
    7.3305   -1.5286   -9.5680 H   0  0  0  0  0
    5.2614    2.6234   -0.6351 H   0  0  0  0  0
    5.6805    5.8784    1.6960 H   0  0  0  0  0
    6.6993    3.5049    3.2328 H   0  0  0  0  0
    4.9799    3.9221    3.0992 H   0  0  0  0  0
    5.4720    6.2173    3.9369 H   0  0  0  0  0
    7.1619    5.7832    4.1536 H   0  0  0  0  0
    6.6211    4.1132    5.8296 H   0  0  0  0  0
    4.9060    4.1833    5.4946 H   0  0  0  0  0
    3.4018    5.6830    5.3045 H   0  0  0  0  0
    2.8431    7.0533    6.0733 H   0  0  0  0  0
    5.3741    7.4832    8.1583 H   0  0  0  0  0
    3.7235    7.2817    8.2721 H   0  0  0  0  0
    8.2817    4.5514    1.7411 H   0  0  0  0  0
    7.5070    7.0039   -1.1460 H   0  0  0  0  0
    6.1015    8.0765    1.3387 H   0  0  0  0  0
    5.4350    7.0066    0.0972 H   0  0  0  0  0
    5.7432    8.7756   -1.6269 H   0  0  0  0  0
    6.2096    9.9026   -0.3575 H   0  0  0  0  0
    4.0442    9.5196    0.8141 H   0  0  0  0  0
    3.5280    8.3989   -0.4246 H   0  0  0  0  0
    2.3279    9.1923   -3.5477 H   0  0  0  0  0
    3.2361    8.3047   -2.4666 H   0  0  0  0  0
    3.0947   12.2133   -2.3966 H   0  0  0  0  0
    3.2600   11.3957   -3.8384 H   0  0  0  0  0
    8.1444    9.2624    0.5915 H   0  0  0  0  0
   11.0894    7.3846   -0.8971 H   0  0  0  0  0
    8.9921    7.6030   -3.0984 H   0  0  0  0  0
    9.2104    6.2656   -1.9734 H   0  0  0  0  0
   11.2241    7.0377   -4.1324 H   0  0  0  0  0
   11.2181    4.7056   -2.1407 H   0  0  0  0  0
   12.4012    6.0244   -2.2102 H   0  0  0  0  0
   12.3090    4.8592   -3.5280 H   0  0  0  0  0
    9.2851    4.6883   -3.9415 H   0  0  0  0  0
   10.4962    4.9390   -5.2099 H   0  0  0  0  0
    9.1438    6.0674   -5.0460 H   0  0  0  0  0
   10.8886    9.2496   -3.1886 H   0  0  0  0  0
   13.0830   10.5930   -0.2811 H   0  0  0  0  0
   13.2171    7.5610   -0.0013 H   0  0  0  0  0
   11.8862    8.5339    0.6068 H   0  0  0  0  0
   12.1478   10.2506    2.3461 H   0  0  0  0  0
   13.3231   10.7885    4.4481 H   0  0  0  0  0
   15.5123    9.7369    4.9573 H   0  0  0  0  0
   16.5261    8.1451    3.3500 H   0  0  0  0  0
   15.3649    7.5853    1.2472 H   0  0  0  0  0
   14.7369    8.6882   -1.8547 H   0  0  0  0  0
   16.3202   12.3778   -1.3771 H   0  0  0  0  0
   13.8971   12.3123    0.4098 H   0  0  0  0  0
   13.7473   12.6329   -1.3426 H   0  0  0  0  0
   14.7482   13.6550   -0.3043 H   0  0  0  0  0
   15.8562   10.6573    1.0031 H   0  0  0  0  0
   18.4702   12.1862   -1.2185 H   0  0  0  0  0
   19.6460   11.9712    0.0800 H   0  0  0  0  0
   17.4068   13.9537    0.0128 H   0  0  0  0  0
   20.2707   14.7201    2.8122 H   0  0  0  0  0
   19.7646   11.7358    2.3145 H   0  0  0  0  0
   18.9703   12.6710    3.5467 H   0  0  0  0  0
   20.3413   13.6048    5.4790 H   0  0  0  0  0
   22.2356   13.1017    6.9883 H   0  0  0  0  0
   23.9076   10.4628    4.0291 H   0  0  0  0  0
   22.0250   10.9407    2.5272 H   0  0  0  0  0
   24.8081   10.8712    6.0607 H   0  0  0  0  0
   21.3027   12.9334    0.7697 H   0  0  0  0  0
   22.0773   13.9561    1.7503 H   0  0  0  0  0
  1  2  1  0  0  0
  1 99  1  0  0  0
  1100  1  0  0  0
  1101  1  0  0  0
  2  3  1  0  0  0
  2102  1  0  0  0
  2103  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3104  1  0  0  0
  4105  1  0  0  0
  4106  1  0  0  0
  4107  1  0  0  0
  5 36  1  0  0  0
  5  6  1  0  0  0
  5108  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8109  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9110  1  0  0  0
 10 11  1  0  0  0
 10111  1  0  0  0
 10112  1  0  0  0
 11 12  1  0  0  0
 11113  1  0  0  0
 11114  1  0  0  0
 12 13  1  0  0  0
 12115  1  0  0  0
 12116  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15117  1  0  0  0
 15118  1  0  0  0
 16119  1  0  0  0
 16120  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20121  1  0  0  0
 20122  1  0  0  0
 21 22  1  0  0  0
 21123  1  0  0  0
 21124  1  0  0  0
 22 23  1  0  0  0
 22125  1  0  0  0
 22126  1  0  0  0
 23 24  1  0  0  0
 23127  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26128  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27129  1  0  0  0
 28 29  1  0  0  0
 28130  1  0  0  0
 28131  1  0  0  0
 29 30  1  0  0  0
 29132  1  0  0  0
 29133  1  0  0  0
 30 31  1  0  0  0
 30134  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
 32138  1  0  0  0
 32139  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35140  1  0  0  0
 35141  1  0  0  0
 36 37  1  0  0  0
 36142  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39143  1  0  0  0
 40 41  1  0  0  0
 40144  1  0  0  0
 40145  1  0  0  0
 41 42  1  0  0  0
 41146  1  0  0  0
 41147  1  0  0  0
 42 43  1  0  0  0
 42148  1  0  0  0
 42149  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45150  1  0  0  0
 45151  1  0  0  0
 46152  1  0  0  0
 46153  1  0  0  0
 47 48  1  0  0  0
 47154  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 58  1  0  0  0
 50 51  1  0  0  0
 50155  1  0  0  0
 51 52  1  0  0  0
 51156  1  0  0  0
 51157  1  0  0  0
 52 53  1  0  0  0
 52158  1  0  0  0
 52159  1  0  0  0
 53 54  1  0  0  0
 53160  1  0  0  0
 53161  1  0  0  0
 54 55  2  0  0  0
 55 57  1  0  0  0
 55 56  1  0  0  0
 56162  1  0  0  0
 56163  1  0  0  0
 57164  1  0  0  0
 57165  1  0  0  0
 58 59  1  0  0  0
 58166  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 66  1  0  0  0
 61 62  1  0  0  0
 61167  1  0  0  0
 62 63  1  0  0  0
 62168  1  0  0  0
 62169  1  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 63170  1  0  0  0
 64171  1  0  0  0
 64172  1  0  0  0
 64173  1  0  0  0
 65174  1  0  0  0
 65175  1  0  0  0
 65176  1  0  0  0
 66 67  1  0  0  0
 66177  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 77  1  0  0  0
 69 70  1  0  0  0
 69178  1  0  0  0
 70 71  1  0  0  0
 70179  1  0  0  0
 70180  1  0  0  0
 71 72  2  0  0  0
 71 76  1  0  0  0
 72 73  1  0  0  0
 72181  1  0  0  0
 73 74  2  0  0  0
 73182  1  0  0  0
 74 75  1  0  0  0
 74183  1  0  0  0
 75 76  2  0  0  0
 75184  1  0  0  0
 76185  1  0  0  0
 77 78  1  0  0  0
 77186  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 82  1  0  0  0
 80 81  1  0  0  0
 80187  1  0  0  0
 81188  1  0  0  0
 81189  1  0  0  0
 81190  1  0  0  0
 82 83  1  0  0  0
 82191  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 86  1  0  0  0
 85192  1  0  0  0
 85193  1  0  0  0
 86 87  1  0  0  0
 86194  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 98  1  0  0  0
 89 90  1  0  0  0
 89195  1  0  0  0
 90 91  1  0  0  0
 90196  1  0  0  0
 90197  1  0  0  0
 91 92  2  0  0  0
 91 96  1  0  0  0
 92 93  1  0  0  0
 92198  1  0  0  0
 93 94  2  0  0  0
 93199  1  0  0  0
 94 95  1  0  0  0
 94 97  1  0  0  0
 95 96  2  0  0  0
 95200  1  0  0  0
 96201  1  0  0  0
 97202  1  0  0  0
 98203  1  0  0  0
 98204  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL415795

>  <PubChem CID>
9989078

>  <Formula>
C64H106N22O12

>  <Molecular Weight>
1375.694000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
17

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

>  <Isomeric SMILES>
CC[C@H](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)[C@@H](C)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C64H106N22O12/c1-6-37(4)51(60(97)82-46(21-14-30-76-64(72)73)61(98)86-31-15-22-49(86)59(96)79-43(52(67)89)18-10-11-27-65)85-56(93)45(20-13-29-75-63(70)71)80-55(92)44(19-12-28-74-62(68)69)81-57(94)47(32-36(2)3)84-58(95)48(34-39-16-8-7-9-17-39)83-53(90)38(5)78-50(88)35-77-54(91)42(66)33-40-23-25-41(87)26-24-40/h7-9,16-17,23-26,36-38,42-49,51,87H,6,10-15,18-22,27-35,65-66H2,1-5H3,(H2,67,89)(H,77,91)(H,78,88)(H,79,96)(H,80,92)(H,81,94)(H,82,97)(H,83,90)(H,84,95)(H,85,93)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t37-,38+,42-,43-,44-,45-,46-,47-,48-,49-,51-/m0/s1

>  <InChI Key>
AQXYHKIZMZEAGF-DFQGMJKVSA-N

