
 CHEMBL317625

134135  0  0  0  0  0  0  0  0999 V2000
    4.3738    1.3393    2.1034 C   0  0  0  0  0
    3.1846    0.6111    1.4941 C   0  0  0  0  0
    3.2757    0.3542   -0.0288 C   0  0  0  0  0
    4.5595   -0.4200   -0.4084 C   0  0  0  0  0
    4.6030   -1.6402   -0.5504 O   0  0  0  0  0
    5.6883    0.3731   -0.5103 N   0  0  0  0  0
    6.9699   -0.2256   -0.8457 C   0  0  0  0  0
    7.9552    0.9187   -1.0393 C   0  0  0  0  0
    7.9354    1.6253   -2.0411 O   0  0  0  0  0
    8.6925    1.2518    0.0823 N   0  0  0  0  0
    9.5755    2.4252    0.1045 C   0  0  0  0  0
   10.6822    2.3798   -0.9420 C   0  0  0  0  0
    8.7559    3.7419    0.0474 C   0  0  0  0  0
    9.1765    4.7876   -0.4356 O   0  0  0  0  0
    7.5624    3.6593    0.7451 N   0  0  0  0  0
    6.5907    4.7433    0.7854 C   0  0  0  0  0
    7.0864    6.0428    1.4279 C   0  0  0  0  0
    7.5368    5.8503    2.8817 C   0  0  0  0  0
    7.8616    7.1825    3.5610 C   0  0  0  0  0
    8.9699    7.8148    2.8619 N   0  0  0  0  0
    8.8304    8.9342    2.2665 C   0  0  0  0  0
    7.7648    9.7587    2.1696 N   0  0  0  0  0
    9.8648    9.4460    1.5654 N   0  0  0  0  0
    5.9075    4.8693   -0.5998 C   0  0  0  0  0
    5.2931    3.9123   -1.0770 O   0  0  0  0  0
    6.0440    6.0753   -1.2421 N   0  0  0  0  0
    5.4459    6.3863   -2.5427 C   0  0  0  0  0
    4.3393    7.4422   -2.4001 C   0  0  0  0  0
    3.1243    6.9145   -1.6307 C   0  0  0  0  0
    2.0114    7.9624   -1.5448 C   0  0  0  0  0
    0.8072    7.4173   -0.7774 C   0  0  0  0  0
   -0.2457    8.4215   -0.6980 N   0  0  0  0  0
    6.5750    6.8841   -3.4671 C   0  0  0  0  0
    6.5909    7.9794   -4.0196 O   0  0  0  0  0
    7.5866    5.9880   -3.6698 N   0  0  0  0  0
    2.0930   -0.4049   -0.4414 N   0  0  0  0  0
    1.5105   -0.2566   -1.6754 C   0  0  0  0  0
    1.9103    0.5460   -2.5165 O   0  0  0  0  0
    0.3038   -1.1789   -1.9235 C   0  0  0  0  0
   -0.9623   -0.3223   -2.1024 C   0  0  0  0  0
   -2.2425   -1.0753   -2.4155 C   0  0  0  0  0
   -2.4993   -2.3668   -1.9329 C   0  0  0  0  0
   -3.6942   -3.0215   -2.2434 C   0  0  0  0  0
   -4.6586   -2.3879   -3.0219 C   0  0  0  0  0
   -4.4321   -1.0951   -3.4856 C   0  0  0  0  0
   -3.2353   -0.4418   -3.1809 C   0  0  0  0  0
    0.6036   -1.9555   -3.1215 N   0  0  0  0  0
    0.9966   -3.2709   -3.0320 C   0  0  0  0  0
    1.0305   -3.8890   -1.9709 O   0  0  0  0  0
    1.3242   -3.9205   -4.3750 C   0  0  0  0  0
    0.5821   -5.1580   -4.5143 N   0  0  0  0  0
   -0.7004   -5.3295   -4.9549 C   0  0  0  0  0
   -1.2123   -6.4358   -4.7770 O   0  0  0  0  0
   -1.4265   -4.1491   -5.6322 C   0  0  0  0  0
   -2.3841   -4.6399   -6.6238 N   0  0  0  0  0
   -3.1513   -3.5849   -7.2712 C   0  0  0  0  0
   -4.1784   -4.1144   -8.3181 C   0  0  0  0  0
   -5.3306   -4.9624   -7.7169 C   0  0  0  0  0
   -4.9203   -6.3185   -7.1957 C   0  0  0  0  0
   -4.6764   -6.4992   -5.8274 C   0  0  0  0  0
   -4.1812   -7.7112   -5.3488 C   0  0  0  0  0
   -3.9541   -8.7669   -6.2271 C   0  0  0  0  0
   -4.2300   -8.6132   -7.5845 C   0  0  0  0  0
   -4.7082   -7.3935   -8.0692 C   0  0  0  0  0
   -4.7534   -2.9508   -9.0327 N   0  0  0  0  0
    2.9899   -0.6247    2.1948 O   0  0  0  0  0
    4.1488    1.6195    3.1386 H   0  0  0  0  0
    4.6128    2.2487    1.5471 H   0  0  0  0  0
    5.2591    0.6969    2.1542 H   0  0  0  0  0
    2.2833    1.2100    1.6750 H   0  0  0  0  0
    3.2841    1.3111   -0.5648 H   0  0  0  0  0
    5.5403    1.3363   -0.8124 H   0  0  0  0  0
    6.8874   -0.8044   -1.7700 H   0  0  0  0  0
    7.2792   -0.8935   -0.0348 H   0  0  0  0  0
    8.7469    0.5952    0.8515 H   0  0  0  0  0
   10.0470    2.4103    1.0960 H   0  0  0  0  0
   10.2975    2.5395   -1.9542 H   0  0  0  0  0
   11.2011    1.4157   -0.9246 H   0  0  0  0  0
   11.4210    3.1671   -0.7543 H   0  0  0  0  0
    7.2033    2.7186    0.8486 H   0  0  0  0  0
    5.7879    4.3716    1.4370 H   0  0  0  0  0
    6.2745    6.7815    1.4059 H   0  0  0  0  0
    7.9102    6.4703    0.8475 H   0  0  0  0  0
    8.4182    5.1986    2.9127 H   0  0  0  0  0
    6.7439    5.3509    3.4513 H   0  0  0  0  0
    8.1687    6.9895    4.5950 H   0  0  0  0  0
    6.9554    7.7926    3.6162 H   0  0  0  0  0
    7.0672    9.6300    2.8894 H   0  0  0  0  0
    8.0464   10.7320    2.1231 H   0  0  0  0  0
   10.6029    8.7503    1.4956 H   0  0  0  0  0
    9.5909    9.7536    0.6399 H   0  0  0  0  0
    6.7400    6.7325   -0.9083 H   0  0  0  0  0
    5.0311    5.4764   -2.9917 H   0  0  0  0  0
    4.0144    7.7658   -3.3975 H   0  0  0  0  0
    4.7332    8.3341   -1.8950 H   0  0  0  0  0
    3.4223    6.6245   -0.6165 H   0  0  0  0  0
    2.7414    6.0147   -2.1270 H   0  0  0  0  0
    1.7047    8.2572   -2.5564 H   0  0  0  0  0
    2.3945    8.8629   -1.0481 H   0  0  0  0  0
    1.1051    7.1242    0.2354 H   0  0  0  0  0
    0.4137    6.5269   -1.2795 H   0  0  0  0  0
    0.0958    9.2449   -0.2044 H   0  0  0  0  0
   -1.0228    8.0573   -0.1485 H   0  0  0  0  0
    7.6475    5.1190   -3.1507 H   0  0  0  0  0
    8.3727    6.2670   -4.2405 H   0  0  0  0  0
    1.9948   -1.3026    0.0280 H   0  0  0  0  0
    0.1832   -1.8455   -1.0632 H   0  0  0  0  0
   -0.7838    0.4015   -2.9100 H   0  0  0  0  0
   -1.1332    0.2669   -1.1920 H   0  0  0  0  0
   -1.7752   -2.8974   -1.3187 H   0  0  0  0  0
   -3.8675   -4.0311   -1.8779 H   0  0  0  0  0
   -5.5859   -2.9013   -3.2617 H   0  0  0  0  0
   -5.1879   -0.5935   -4.0841 H   0  0  0  0  0
   -3.0825    0.5702   -3.5508 H   0  0  0  0  0
    0.7854   -1.4305   -3.9691 H   0  0  0  0  0
    2.3898   -4.1681   -4.3821 H   0  0  0  0  0
    1.1180   -3.2469   -5.2076 H   0  0  0  0  0
    0.9004   -5.9481   -3.9631 H   0  0  0  0  0
   -0.7101   -3.4929   -6.1286 H   0  0  0  0  0
   -1.9427   -3.5936   -4.8432 H   0  0  0  0  0
   -1.9303   -5.2550   -7.2973 H   0  0  0  0  0
   -2.4572   -2.9011   -7.7769 H   0  0  0  0  0
   -3.6881   -3.0030   -6.5111 H   0  0  0  0  0
   -3.6378   -4.7104   -9.0642 H   0  0  0  0  0
   -6.0977   -5.1316   -8.4863 H   0  0  0  0  0
   -5.8379   -4.3975   -6.9235 H   0  0  0  0  0
   -4.7916   -5.6688   -5.1345 H   0  0  0  0  0
   -3.9203   -7.8084   -4.2982 H   0  0  0  0  0
   -3.5370   -9.6974   -5.8531 H   0  0  0  0  0
   -4.0460   -9.4368   -8.2683 H   0  0  0  0  0
   -4.8906   -7.2816   -9.1347 H   0  0  0  0  0
   -5.3084   -2.3983   -8.3788 H   0  0  0  0  0
   -5.4069   -3.2831   -9.7415 H   0  0  0  0  0
    2.8422   -0.4191    3.1341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 67  1  0  0  0
  1 68  1  0  0  0
  1 69  1  0  0  0
  2 66  1  0  0  0
  2  3  1  0  0  0
  2 70  1  0  0  0
  3 36  1  0  0  0
  3  4  1  0  0  0
  3 71  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 72  1  0  0  0
  7  8  1  0  0  0
  7 73  1  0  0  0
  7 74  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 75  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 76  1  0  0  0
 12 77  1  0  0  0
 12 78  1  0  0  0
 12 79  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 81  1  0  0  0
 17 18  1  0  0  0
 17 82  1  0  0  0
 17 83  1  0  0  0
 18 19  1  0  0  0
 18 84  1  0  0  0
 18 85  1  0  0  0
 19 20  1  0  0  0
 19 86  1  0  0  0
 19 87  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 88  1  0  0  0
 22 89  1  0  0  0
 23 90  1  0  0  0
 23 91  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 92  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27 93  1  0  0  0
 28 29  1  0  0  0
 28 94  1  0  0  0
 28 95  1  0  0  0
 29 30  1  0  0  0
 29 96  1  0  0  0
 29 97  1  0  0  0
 30 31  1  0  0  0
 30 98  1  0  0  0
 30 99  1  0  0  0
 31 32  1  0  0  0
 31100  1  0  0  0
 31101  1  0  0  0
 32102  1  0  0  0
 32103  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35104  1  0  0  0
 35105  1  0  0  0
 36 37  1  0  0  0
 36106  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
 39107  1  0  0  0
 40 41  1  0  0  0
 40108  1  0  0  0
 40109  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42110  1  0  0  0
 43 44  2  0  0  0
 43111  1  0  0  0
 44 45  1  0  0  0
 44112  1  0  0  0
 45 46  2  0  0  0
 45113  1  0  0  0
 46114  1  0  0  0
 47 48  1  0  0  0
 47115  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50116  1  0  0  0
 50117  1  0  0  0
 51 52  1  0  0  0
 51118  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54119  1  0  0  0
 54120  1  0  0  0
 55 56  1  0  0  0
 55121  1  0  0  0
 56 57  1  0  0  0
 56122  1  0  0  0
 56123  1  0  0  0
 57 65  1  0  0  0
 57 58  1  0  0  0
 57124  1  0  0  0
 58 59  1  0  0  0
 58125  1  0  0  0
 58126  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60127  1  0  0  0
 61 62  2  0  0  0
 61128  1  0  0  0
 62 63  1  0  0  0
 62129  1  0  0  0
 63 64  2  0  0  0
 63130  1  0  0  0
 64131  1  0  0  0
 65132  1  0  0  0
 65133  1  0  0  0
 66134  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL317625

>  <PubChem CID>
10772138

>  <Formula>
C43H68N14O9

>  <Molecular Weight>
925.106000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNCC(CC2=CC=CC=C2)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)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C43H68N14O9/c1-26(39(63)56-32(17-11-19-50-43(47)48)40(64)55-31(38(46)62)16-9-10-18-44)53-35(60)25-52-42(66)37(27(2)58)57-41(65)33(21-29-14-7-4-8-15-29)54-36(61)24-51-34(59)23-49-22-30(45)20-28-12-5-3-6-13-28/h3-8,12-15,26-27,30-33,37,49,58H,9-11,16-25,44-45H2,1-2H3,(H2,46,62)(H,51,59)(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H4,47,48,50)/t26-,27+,30-,31-,32-,33-,37-/m0/s1

>  <InChI Key>
KJZSGRRPBCFQJM-MXNVPNEBSA-N

