
 CHEMBL267491

120124  0  0  0  0  0  0  0  0999 V2000
    1.2807   -0.0072    0.3067 C   0  0  0  0  0
    1.5318   -0.3489   -1.1606 C   0  0  0  0  0
    2.6488   -1.4249   -1.2736 C   0  0  0  0  0
    3.4771   -1.6275   -0.3900 O   0  0  0  0  0
    2.7514   -2.0158   -2.5117 N   0  0  0  0  0
    3.8156   -2.9274   -2.8899 C   0  0  0  0  0
    3.2819   -4.3605   -3.0291 C   0  0  0  0  0
    2.9036   -5.0691   -1.7272 C   0  0  0  0  0
    2.3843   -6.4847   -2.0209 C   0  0  0  0  0
    3.3076   -7.2057   -2.8773 N   0  0  0  0  0
    2.9237   -8.1358   -3.8188 C   0  0  0  0  0
    1.7857   -8.5920   -3.8978 O   0  0  0  0  0
    4.0775   -8.6199   -4.7319 C   0  0  0  0  0
    4.6594   -7.4286   -5.3833 N   0  0  0  0  0
    5.6922   -7.5156   -6.3054 C   0  0  0  0  0
    6.4318   -8.4920   -6.3973 O   0  0  0  0  0
    5.8115   -6.3088   -7.2678 C   0  0  0  0  0
    7.2330   -5.9744   -7.4829 N   0  0  0  0  0
    8.1284   -5.1375   -6.9118 C   0  0  0  0  0
    9.2760   -5.1881   -7.3728 O   0  0  0  0  0
    7.8163   -4.1877   -5.7464 C   0  0  0  0  0
    6.8846   -3.1203   -6.1080 N   0  0  0  0  0
    7.0820   -1.8275   -5.6320 C   0  0  0  0  0
    8.1414   -1.4491   -5.1394 O   0  0  0  0  0
    5.7882   -0.9768   -5.6036 C   0  0  0  0  0
    6.0498    0.5205   -5.4642 C   0  0  0  0  0
    6.1709    0.7352   -3.9584 C   0  0  0  0  0
    5.2013   -0.2796   -3.3639 C   0  0  0  0  0
    5.0758   -1.3248   -4.3702 N   0  0  0  0  0
    4.3947   -2.5131   -4.2663 C   0  0  0  0  0
    4.3239   -3.2643   -5.2496 O   0  0  0  0  0
    7.3300   -4.8929   -4.4707 C   0  0  0  0  0
    8.1872   -6.0780   -3.9745 C   0  0  0  0  0
    9.6589   -5.7297   -3.7063 C   0  0  0  0  0
    9.8418   -4.8398   -2.4800 C   0  0  0  0  0
    9.2092   -5.4598   -1.2373 C   0  0  0  0  0
    7.7466   -5.8258   -1.4611 C   0  0  0  0  0
    7.5617   -6.6885   -2.7074 C   0  0  0  0  0
    5.2415   -6.7205   -8.6444 C   0  0  0  0  0
    3.8648   -7.3063   -8.6894 C   0  0  0  0  0
    3.5458   -8.6374   -8.4886 C   0  0  0  0  0
    2.2139   -8.8109   -8.7412 N   0  0  0  0  0
    1.6534   -7.6228   -9.1449 C   0  0  0  0  0
    0.3490   -7.3450   -9.5707 C   0  0  0  0  0
    0.0595   -6.0325   -9.9527 C   0  0  0  0  0
    1.0343   -5.0387   -9.8990 C   0  0  0  0  0
    2.3345   -5.3344   -9.4724 C   0  0  0  0  0
    2.6555   -6.6525   -9.0917 C   0  0  0  0  0
    5.0718   -9.4664   -3.9199 C   0  0  0  0  0
    4.4288  -10.6432   -3.1780 C   0  0  0  0  0
    3.7586  -11.6466   -4.1134 C   0  0  0  0  0
    3.1876  -12.7366   -3.3225 N   0  0  0  0  0
    1.9724  -12.6509   -2.9391 C   0  0  0  0  0
    1.0467  -11.6778   -3.1144 N   0  0  0  0  0
    1.4363  -13.6741   -2.2379 N   0  0  0  0  0
    0.2689   -0.7361   -1.8028 N   0  0  0  0  0
    0.0885   -0.7071   -3.1632 C   0  0  0  0  0
    1.0034   -0.4731   -3.9470 O   0  0  0  0  0
   -1.3035   -1.0369   -3.6257 C   0  0  0  0  0
    0.5336    0.7886    0.3996 H   0  0  0  0  0
    2.1967    0.3285    0.8019 H   0  0  0  0  0
    0.9061   -0.8808    0.8539 H   0  0  0  0  0
    1.9060    0.5446   -1.6755 H   0  0  0  0  0
    2.1967   -1.6138   -3.2677 H   0  0  0  0  0
    4.6255   -2.9071   -2.1541 H   0  0  0  0  0
    4.0691   -4.9487   -3.5121 H   0  0  0  0  0
    2.4194   -4.3697   -3.7076 H   0  0  0  0  0
    3.7856   -5.1300   -1.0788 H   0  0  0  0  0
    2.1353   -4.5069   -1.1851 H   0  0  0  0  0
    2.2706   -7.0518   -1.0925 H   0  0  0  0  0
    1.4048   -6.4358   -2.5115 H   0  0  0  0  0
    4.3009   -7.0769   -2.7238 H   0  0  0  0  0
    3.6409   -9.2138   -5.5402 H   0  0  0  0  0
    3.9912   -6.6822   -5.5557 H   0  0  0  0  0
    5.2906   -5.4401   -6.8596 H   0  0  0  0  0
    7.7237   -6.6012   -8.1128 H   0  0  0  0  0
    8.7729   -3.7070   -5.5082 H   0  0  0  0  0
    5.9113   -3.3840   -6.2520 H   0  0  0  0  0
    5.1819   -1.2005   -6.4874 H   0  0  0  0  0
    5.1831    1.0787   -5.8372 H   0  0  0  0  0
    6.9356    0.8631   -6.0077 H   0  0  0  0  0
    5.9323    1.7612   -3.6592 H   0  0  0  0  0
    7.1912    0.5207   -3.6256 H   0  0  0  0  0
    5.5602   -0.6916   -2.4172 H   0  0  0  0  0
    4.2178    0.1720   -3.2149 H   0  0  0  0  0
    6.3063   -5.2497   -4.6275 H   0  0  0  0  0
    7.2454   -4.1379   -3.6792 H   0  0  0  0  0
    8.1679   -6.8524   -4.7513 H   0  0  0  0  0
   10.1200   -5.2587   -4.5791 H   0  0  0  0  0
   10.2123   -6.6642   -3.5439 H   0  0  0  0  0
   10.9121   -4.6825   -2.3015 H   0  0  0  0  0
    9.4043   -3.8526   -2.6653 H   0  0  0  0  0
    9.7676   -6.3617   -0.9586 H   0  0  0  0  0
    9.2903   -4.7634   -0.3952 H   0  0  0  0  0
    7.3655   -6.3652   -0.5857 H   0  0  0  0  0
    7.1471   -4.9124   -1.5459 H   0  0  0  0  0
    8.0129   -7.6731   -2.5273 H   0  0  0  0  0
    6.4933   -6.8565   -2.8646 H   0  0  0  0  0
    5.9147   -7.4639   -9.1018 H   0  0  0  0  0
    5.2891   -5.8533   -9.3163 H   0  0  0  0  0
    4.1664   -9.4844   -8.2208 H   0  0  0  0  0
    1.7199   -9.6920   -8.6962 H   0  0  0  0  0
   -0.4076   -8.1190   -9.6242 H   0  0  0  0  0
   -0.9397   -5.7864  -10.3032 H   0  0  0  0  0
    0.7881   -4.0244  -10.2045 H   0  0  0  0  0
    3.0882   -4.5540   -9.4568 H   0  0  0  0  0
    5.5838   -8.8431   -3.1795 H   0  0  0  0  0
    5.8556   -9.8673   -4.5697 H   0  0  0  0  0
    3.7085  -10.2751   -2.4362 H   0  0  0  0  0
    5.2077  -11.1579   -2.6005 H   0  0  0  0  0
    4.5084  -12.0716   -4.7890 H   0  0  0  0  0
    3.0073  -11.1779   -4.7576 H   0  0  0  0  0
    1.4010  -10.7727   -3.4087 H   0  0  0  0  0
    0.4432  -11.5694   -2.3086 H   0  0  0  0  0
    2.0818  -14.4594   -2.2503 H   0  0  0  0  0
    0.5342  -13.9543   -2.6057 H   0  0  0  0  0
   -0.5430   -0.8515   -1.2115 H   0  0  0  0  0
   -1.8241   -0.1145   -3.8854 H   0  0  0  0  0
   -1.8657   -1.5679   -2.8509 H   0  0  0  0  0
   -1.2412   -1.6873   -4.5034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2 56  1  0  0  0
  2  3  1  0  0  0
  2 63  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 64  1  0  0  0
  6 30  1  0  0  0
  6  7  1  0  0  0
  6 65  1  0  0  0
  7  8  1  0  0  0
  7 66  1  0  0  0
  7 67  1  0  0  0
  8  9  1  0  0  0
  8 68  1  0  0  0
  8 69  1  0  0  0
  9 10  1  0  0  0
  9 70  1  0  0  0
  9 71  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 73  1  0  0  0
 14 15  1  0  0  0
 14 74  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 75  1  0  0  0
 18 19  1  0  0  0
 18 76  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 78  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 26 27  1  0  0  0
 26 80  1  0  0  0
 26 81  1  0  0  0
 27 28  1  0  0  0
 27 82  1  0  0  0
 27 83  1  0  0  0
 28 29  1  0  0  0
 28 84  1  0  0  0
 28 85  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 32 87  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 88  1  0  0  0
 34 35  1  0  0  0
 34 89  1  0  0  0
 34 90  1  0  0  0
 35 36  1  0  0  0
 35 91  1  0  0  0
 35 92  1  0  0  0
 36 37  1  0  0  0
 36 93  1  0  0  0
 36 94  1  0  0  0
 37 38  1  0  0  0
 37 95  1  0  0  0
 37 96  1  0  0  0
 38 97  1  0  0  0
 38 98  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 39100  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41101  1  0  0  0
 42 43  1  0  0  0
 42102  1  0  0  0
 43 48  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44103  1  0  0  0
 45 46  2  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 47 48  2  0  0  0
 47106  1  0  0  0
 49 50  1  0  0  0
 49107  1  0  0  0
 49108  1  0  0  0
 50 51  1  0  0  0
 50109  1  0  0  0
 50110  1  0  0  0
 51 52  1  0  0  0
 51111  1  0  0  0
 51112  1  0  0  0
 52 53  2  0  0  0
 53 55  1  0  0  0
 53 54  1  0  0  0
 54113  1  0  0  0
 54114  1  0  0  0
 55115  1  0  0  0
 55116  1  0  0  0
 56 57  1  0  0  0
 56117  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59118  1  0  0  0
 59119  1  0  0  0
 59120  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL267491

>  <PubChem CID>
44417199

>  <Formula>
C41H61N11O7

>  <Molecular Weight>
820.009000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]propanamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C(=O)NC1CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C1=O)CC3CCCCC3)CC4=CNC5=CC=CC=C54)CCCN=C(N)N)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C1=O)CC3CCCCC3)CC4=CNC5=CC=CC=C54)CCCN=C(N)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C41H61N11O7/c1-24(47-25(2)53)35(54)49-31-16-9-18-44-36(55)30(15-8-19-45-41(42)43)48-38(57)33(22-27-23-46-29-14-7-6-13-28(27)29)50-37(56)32(21-26-11-4-3-5-12-26)51-39(58)34-17-10-20-52(34)40(31)59/h6-7,13-14,23-24,26,30-34,46H,3-5,8-12,15-22H2,1-2H3,(H,44,55)(H,47,53)(H,48,57)(H,49,54)(H,50,56)(H,51,58)(H4,42,43,45)/t24-,30-,31-,32+,33-,34-/m0/s1

>  <InChI Key>
DJQYSPMWBMYXMM-QAACDOCTSA-N

