
 CHEMBL292119

 86 91  0  0  0  0  0  0  0  0999 V2000
   20.7699   11.6834    5.2881 C   0  0  0  0  0
   19.3428   11.6592    4.7370 C   0  0  0  0  0
   19.3441   12.0790    3.2660 C   0  0  0  0  0
   18.7292   10.2670    4.9397 C   0  0  0  0  0
   17.3500   10.1868    4.4993 N   0  0  0  0  0
   16.6728    8.9796    4.5770 C   0  0  0  0  0
   17.2272    7.9245    4.8797 O   0  0  0  0  0
   15.1944    9.0587    4.1423 C   0  0  0  0  0
   15.1552    8.7100    2.6421 C   0  0  0  0  0
   13.7884    8.7229    2.0138 C   0  0  0  0  0
   12.7467    7.8551    2.2898 C   0  0  0  0  0
   11.6873    8.1717    1.4857 N   0  0  0  0  0
   12.0250    9.2026    0.6441 C   0  0  0  0  0
   11.2756    9.8156   -0.3667 C   0  0  0  0  0
   11.8841   10.8437   -1.0900 C   0  0  0  0  0
   13.1869   11.2445   -0.8060 C   0  0  0  0  0
   13.9203   10.6233    0.2126 C   0  0  0  0  0
   13.3331    9.5775    0.9552 C   0  0  0  0  0
   14.3995    8.1365    4.9278 N   0  0  0  0  0
   14.0823    8.3142    6.2331 C   0  0  0  0  0
   14.4607    9.2241    6.9490 O   0  0  0  0  0
   13.3030    7.2813    6.5932 O   0  0  0  0  0
   13.3735    6.8441    7.9514 C   0  0  0  0  0
   13.8964    5.4399    7.9771 C   0  0  0  0  0
   14.4117    4.7095    9.0279 C   0  0  0  0  0
   14.7796    3.4851    8.5061 N   0  0  0  0  0
   14.5073    3.5579    7.1567 C   0  0  0  0  0
   13.9444    4.6917    6.8221 N   0  0  0  0  0
   15.4433    2.3290    9.2065 C   0  0  0  0  0
   14.9983    2.3726   10.7289 C   0  0  0  0  0
   13.8568    1.6896   11.1984 C   0  0  0  0  0
   13.4671    1.7413   12.5413 C   0  0  0  0  0
   14.2032    2.4831   13.4560 C   0  0  0  0  0
   15.3144    3.1962   13.0241 C   0  0  0  0  0
   15.6946    3.1575   11.6783 C   0  0  0  0  0
   14.9699    0.9585    8.5493 C   0  0  0  0  0
   15.8035   -0.1774    8.5026 C   0  0  0  0  0
   15.3650   -1.3931    7.9645 C   0  0  0  0  0
   14.0764   -1.5143    7.4594 C   0  0  0  0  0
   13.2194   -0.4231    7.5027 C   0  0  0  0  0
   13.6539    0.7883    8.0501 C   0  0  0  0  0
   17.0169    2.4899    9.0463 C   0  0  0  0  0
   17.6128    3.2020    7.9836 C   0  0  0  0  0
   19.0033    3.2939    7.8469 C   0  0  0  0  0
   19.8425    2.6731    8.7633 C   0  0  0  0  0
   19.2934    1.9539    9.8170 C   0  0  0  0  0
   17.9045    1.8580    9.9517 C   0  0  0  0  0
   20.7861   11.3932    6.3439 H   0  0  0  0  0
   21.1992   12.6882    5.2123 H   0  0  0  0  0
   21.4204   10.9955    4.7370 H   0  0  0  0  0
   18.7486   12.3922    5.2977 H   0  0  0  0  0
   19.8433   11.3329    2.6389 H   0  0  0  0  0
   19.8643   13.0342    3.1346 H   0  0  0  0  0
   18.3229   12.2088    2.8931 H   0  0  0  0  0
   18.7449   10.0005    6.0035 H   0  0  0  0  0
   19.3054    9.5029    4.4038 H   0  0  0  0  0
   16.7912   11.0298    4.5478 H   0  0  0  0  0
   14.8098   10.0691    4.3243 H   0  0  0  0  0
   15.5824    7.7090    2.4862 H   0  0  0  0  0
   15.8142    9.3978    2.0972 H   0  0  0  0  0
   12.6614    7.0361    2.9917 H   0  0  0  0  0
   10.7949    7.6982    1.4868 H   0  0  0  0  0
   10.2622    9.5001   -0.5917 H   0  0  0  0  0
   11.3319   11.3335   -1.8884 H   0  0  0  0  0
   13.6433   12.0437   -1.3842 H   0  0  0  0  0
   14.9383   10.9410    0.4142 H   0  0  0  0  0
   14.2676    7.1856    4.6067 H   0  0  0  0  0
   12.3574    6.8591    8.3597 H   0  0  0  0  0
   14.0017    7.4934    8.5715 H   0  0  0  0  0
   14.5482    4.9743   10.0658 H   0  0  0  0  0
   14.7491    2.7632    6.4614 H   0  0  0  0  0
   13.2320    1.0961   10.5388 H   0  0  0  0  0
   12.5835    1.1976   12.8670 H   0  0  0  0  0
   13.9039    2.5133   14.5001 H   0  0  0  0  0
   15.8870    3.7899   13.7323 H   0  0  0  0  0
   16.5527    3.7599   11.3822 H   0  0  0  0  0
   16.8192   -0.1599    8.8835 H   0  0  0  0  0
   16.0377   -2.2473    7.9454 H   0  0  0  0  0
   13.7404   -2.4590    7.0411 H   0  0  0  0  0
   12.2061   -0.5117    7.1179 H   0  0  0  0  0
   12.9294    1.6020    8.0909 H   0  0  0  0  0
   17.0271    3.7152    7.2260 H   0  0  0  0  0
   19.4250    3.8559    7.0158 H   0  0  0  0  0
   20.9207    2.7476    8.6519 H   0  0  0  0  0
   19.9440    1.4601   10.5342 H   0  0  0  0  0
   17.5193    1.2644   10.7805 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5  6  1  0  0  0
  5 57  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 63  1  0  0  0
 15 16  2  0  0  0
 15 64  1  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 17 18  2  0  0  0
 17 66  1  0  0  0
 19 20  1  0  0  0
 19 67  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 23 69  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 71  1  0  0  0
 29 42  1  0  0  0
 29 36  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 33  2  0  0  0
 32 73  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 75  1  0  0  0
 35 76  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 38 39  2  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 40 41  2  0  0  0
 40 80  1  0  0  0
 41 81  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 82  1  0  0  0
 44 45  2  0  0  0
 44 83  1  0  0  0
 45 46  1  0  0  0
 45 84  1  0  0  0
 46 47  2  0  0  0
 46 85  1  0  0  0
 47 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292119

>  <PubChem CID>
10484081

>  <Formula>
C39H39N5O3

>  <Molecular Weight>
625.773000

>  <IUPAC Name>
(1-tritylimidazol-4-yl)methyl N-[3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C39H39N5O3/c1-28(2)23-41-37(45)36(22-29-24-40-35-21-13-12-20-34(29)35)43-38(46)47-26-33-25-44(27-42-33)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-21,24-25,27-28,36,40H,22-23,26H2,1-2H3,(H,41,45)(H,43,46)

>  <InChI Key>
BHZNWCVELYRWOJ-UHFFFAOYSA-N

