
 CHEMBL138100

101104  0  0  0  0  0  0  0  0999 V2000
    5.0180   -0.1242    1.4108 C   0  0  0  0  0
    6.4686   -0.5358    1.3686 C   0  0  0  0  0
    6.7597   -1.7320    1.2996 O   0  0  0  0  0
    7.4252    0.4691    1.3791 N   0  0  0  0  0
    8.8348    0.0882    1.3600 C   0  0  0  0  0
    9.3965    0.0363   -0.0438 C   0  0  0  0  0
   10.0432    1.1435   -0.6105 C   0  0  0  0  0
   10.5545    1.0768   -1.9091 C   0  0  0  0  0
   10.4198   -0.0906   -2.6580 C   0  0  0  0  0
    9.7761   -1.1960   -2.1084 C   0  0  0  0  0
    9.2658   -1.1320   -0.8108 C   0  0  0  0  0
    7.1240    1.8937    1.5680 C   0  0  0  0  0
    7.1860    2.2662    3.0634 C   0  0  0  0  0
    6.5240    1.6125    3.8782 O   0  0  0  0  0
    7.9756    3.3320    3.4726 N   0  0  0  0  0
    7.8450    3.8008    4.8505 C   0  0  0  0  0
    8.9284    3.2579    5.7522 C   0  0  0  0  0
   10.1000    3.9885    6.0004 C   0  0  0  0  0
   11.0945    3.4713    6.8333 C   0  0  0  0  0
   10.9270    2.2230    7.4297 C   0  0  0  0  0
    9.7689    1.4871    7.1891 C   0  0  0  0  0
    8.7780    1.9990    6.3506 C   0  0  0  0  0
    8.8327    4.1313    2.5901 C   0  0  0  0  0
    8.0248    5.2741    1.9474 C   0  0  0  0  0
    6.8130    5.1325    1.7461 O   0  0  0  0  0
    8.6847    6.4358    1.5648 N   0  0  0  0  0
    7.9055    7.4969    0.9230 C   0  0  0  0  0
    7.3132    8.4427    1.9692 C   0  0  0  0  0
    6.5515    9.5992    1.3255 C   0  0  0  0  0
    5.9602   10.5208    2.3903 C   0  0  0  0  0
    5.3410   11.6812    1.7611 N   0  0  0  0  0
    4.1180   11.6368    1.3928 C   0  0  0  0  0
    3.2177   10.6332    1.4513 N   0  0  0  0  0
    3.5549   12.7234    0.8217 N   0  0  0  0  0
   10.1150    6.7057    1.7689 C   0  0  0  0  0
   10.9238    6.0839    0.6177 C   0  0  0  0  0
   10.8516    4.8622    0.4395 O   0  0  0  0  0
   11.6798    6.8979   -0.2168 N   0  0  0  0  0
   12.3181    6.3033   -1.3971 C   0  0  0  0  0
   11.6511    6.7226   -2.6997 C   0  0  0  0  0
   12.1647    7.8513   -3.3696 C   0  0  0  0  0
   11.5909    8.3118   -4.5495 C   0  0  0  0  0
   10.4980    7.6463   -5.0924 C   0  0  0  0  0
    9.9667    6.5096   -4.4703 C   0  0  0  0  0
    8.8741    5.8469   -5.0565 C   0  0  0  0  0
    8.3260    4.7080   -4.4733 C   0  0  0  0  0
    8.8645    4.2192   -3.2942 C   0  0  0  0  0
    9.9514    4.8693   -2.7022 C   0  0  0  0  0
   10.5350    6.0290   -3.2608 C   0  0  0  0  0
   12.0276    8.2831    0.1111 C   0  0  0  0  0
   13.0714    8.2845    1.2296 C   0  0  0  0  0
   12.8011    7.9951    2.3931 O   0  0  0  0  0
   14.3607    8.5217    0.8557 N   0  0  0  0  0
    4.7690    0.4729    0.5298 H   0  0  0  0  0
    4.7962    0.4270    2.3265 H   0  0  0  0  0
    4.3897   -1.0205    1.3991 H   0  0  0  0  0
    8.9656   -0.8917    1.8358 H   0  0  0  0  0
    9.4090    0.7936    1.9730 H   0  0  0  0  0
   10.1612    2.0653   -0.0460 H   0  0  0  0  0
   11.0593    1.9376   -2.3392 H   0  0  0  0  0
   10.8162   -0.1385   -3.6686 H   0  0  0  0  0
    9.6689   -2.1097   -2.6867 H   0  0  0  0  0
    8.7607   -2.0029   -0.3947 H   0  0  0  0  0
    6.1099    2.1248    1.2304 H   0  0  0  0  0
    7.7909    2.4707    0.9311 H   0  0  0  0  0
    6.8648    3.5244    5.2580 H   0  0  0  0  0
    7.8619    4.8982    4.8527 H   0  0  0  0  0
   10.2470    4.9670    5.5507 H   0  0  0  0  0
   12.0001    4.0431    7.0189 H   0  0  0  0  0
   11.6985    1.8220    8.0813 H   0  0  0  0  0
    9.6343    0.5128    7.6516 H   0  0  0  0  0
    7.8800    1.4105    6.1657 H   0  0  0  0  0
    9.2507    3.5024    1.8046 H   0  0  0  0  0
    9.6632    4.5021    3.1877 H   0  0  0  0  0
    7.0995    7.0516    0.3283 H   0  0  0  0  0
    8.5549    8.0374    0.2244 H   0  0  0  0  0
    8.1154    8.8415    2.6025 H   0  0  0  0  0
    6.6425    7.8831    2.6332 H   0  0  0  0  0
    5.7528    9.2080    0.6843 H   0  0  0  0  0
    7.2263   10.1712    0.6766 H   0  0  0  0  0
    6.7620   10.8868    3.0427 H   0  0  0  0  0
    5.2688    9.9797    3.0463 H   0  0  0  0  0
    3.4776    9.8542    2.0412 H   0  0  0  0  0
    2.2848   10.9625    1.6724 H   0  0  0  0  0
    4.2701   13.4185    0.6290 H   0  0  0  0  0
    3.0421   12.4930   -0.0195 H   0  0  0  0  0
   10.4671    6.2634    2.7029 H   0  0  0  0  0
   10.2427    7.7807    1.8763 H   0  0  0  0  0
   12.3507    5.2117   -1.3285 H   0  0  0  0  0
   13.3726    6.6108   -1.3998 H   0  0  0  0  0
   13.0274    8.3835   -2.9767 H   0  0  0  0  0
   11.9952    9.1869   -5.0517 H   0  0  0  0  0
   10.0650    8.0193   -6.0185 H   0  0  0  0  0
    8.4407    6.2132   -5.9850 H   0  0  0  0  0
    7.4853    4.2022   -4.9402 H   0  0  0  0  0
    8.4483    3.3272   -2.8310 H   0  0  0  0  0
   10.3408    4.4305   -1.7906 H   0  0  0  0  0
   11.1486    8.8450    0.4348 H   0  0  0  0  0
   12.4247    8.7998   -0.7658 H   0  0  0  0  0
   14.6648    8.5465   -0.1070 H   0  0  0  0  0
   15.0711    8.4277    1.5731 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 57  1  0  0  0
  5 58  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 59  1  0  0  0
  8  9  2  0  0  0
  8 60  1  0  0  0
  9 10  1  0  0  0
  9 61  1  0  0  0
 10 11  2  0  0  0
 10 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 68  1  0  0  0
 19 20  2  0  0  0
 19 69  1  0  0  0
 20 21  1  0  0  0
 20 70  1  0  0  0
 21 22  2  0  0  0
 21 71  1  0  0  0
 22 72  1  0  0  0
 23 24  1  0  0  0
 23 73  1  0  0  0
 23 74  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 35  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 75  1  0  0  0
 27 76  1  0  0  0
 28 29  1  0  0  0
 28 77  1  0  0  0
 28 78  1  0  0  0
 29 30  1  0  0  0
 29 79  1  0  0  0
 29 80  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 30 82  1  0  0  0
 31 32  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 83  1  0  0  0
 33 84  1  0  0  0
 34 85  1  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 35 88  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 50  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 89  1  0  0  0
 39 90  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 91  1  0  0  0
 42 43  2  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
 43 93  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 94  1  0  0  0
 46 47  2  0  0  0
 46 95  1  0  0  0
 47 48  1  0  0  0
 47 96  1  0  0  0
 48 49  2  0  0  0
 48 97  1  0  0  0
 50 51  1  0  0  0
 50 98  1  0  0  0
 50 99  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53100  1  0  0  0
 53101  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138100

>  <PubChem CID>
44359732

>  <Formula>
C40H48N8O5

>  <Molecular Weight>
720.875000

>  <IUPAC Name>
2-[[2-[[2-[[2-[acetyl(benzyl)amino]acetyl]-benzylamino]acetyl]-[4-(diaminomethylideneamino)butyl]amino]acetyl]-(naphthalen-1-ylmethyl)amino]acetamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N(CC1=CC=CC=C1)CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CCCCN=C(N)N)CC(=O)N(CC3=CC=CC4=CC=CC=C43)CC(=O)N

>  <Isomeric SMILES>
CC(=O)N(CC1=CC=CC=C1)CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CCCCN=C(N)N)CC(=O)N(CC3=CC=CC4=CC=CC=C43)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C40H48N8O5/c1-30(49)46(23-31-13-4-2-5-14-31)28-39(53)47(24-32-15-6-3-7-16-32)29-37(51)45(22-11-10-21-44-40(42)43)27-38(52)48(26-36(41)50)25-34-19-12-18-33-17-8-9-20-35(33)34/h2-9,12-20H,10-11,21-29H2,1H3,(H2,41,50)(H4,42,43,44)

>  <InChI Key>
DCYJMYPHKDVHFV-UHFFFAOYSA-N

