
 CHEMBL1271131

 52 53  0  0  0  0  0  0  0  0999 V2000
    1.4506    4.3271   -0.1792 C   0  0  0  0  0
    2.8759    3.7916   -0.0182 C   0  0  0  0  0
    3.2839    3.8415    1.4543 C   0  0  0  0  0
    2.9728    2.3682   -0.6090 C   0  0  0  0  0
    4.3873    1.7688   -0.6043 C   0  0  0  0  0
    4.3500    0.3787   -1.2681 C   0  0  0  0  0
    4.3765    0.2177   -2.4886 O   0  0  0  0  0
    4.1973   -0.6723   -0.3882 N   0  0  0  0  0
    4.0044   -2.0514   -0.8588 C   0  0  0  0  0
    4.4953   -3.0405    0.2071 C   0  0  0  0  0
    4.4919   -4.4847   -0.2410 C   0  0  0  0  0
    5.5640   -5.0093   -0.9791 C   0  0  0  0  0
    5.5554   -6.3475   -1.3772 C   0  0  0  0  0
    4.4770   -7.1588   -1.0441 C   0  0  0  0  0
    3.4026   -6.6559   -0.3193 C   0  0  0  0  0
    3.4107   -5.3202    0.0813 C   0  0  0  0  0
    4.4719   -8.4424   -1.4252 F   0  0  0  0  0
    2.4969   -2.1868   -1.1343 C   0  0  0  0  0
    1.6700   -2.5600   -0.3075 O   0  0  0  0  0
    2.0942   -1.6984   -2.3491 N   0  0  0  0  0
    5.3120    2.6003   -1.3519 N   0  0  0  0  0
    6.5744    2.8961   -0.8891 C   0  0  0  0  0
    6.9659    2.5523    0.2241 O   0  0  0  0  0
    7.3705    3.6737   -1.8153 C   0  0  0  0  0
    8.5846    4.3128   -1.6529 C   0  0  0  0  0
    8.8771    4.9521   -2.8812 C   0  0  0  0  0
    7.8341    4.6518   -3.7257 C   0  0  0  0  0
    6.9114    3.8844   -3.0900 O   0  0  0  0  0
    1.1573    4.3412   -1.2340 H   0  0  0  0  0
    1.3750    5.3518    0.1998 H   0  0  0  0  0
    0.7290    3.7096    0.3668 H   0  0  0  0  0
    3.5404    4.4596   -0.5798 H   0  0  0  0  0
    2.6892    3.1457    2.0549 H   0  0  0  0  0
    3.1400    4.8482    1.8627 H   0  0  0  0  0
    4.3405    3.5892    1.5846 H   0  0  0  0  0
    2.6008    2.3941   -1.6425 H   0  0  0  0  0
    2.2948    1.6982   -0.0626 H   0  0  0  0  0
    4.7443    1.6490    0.4244 H   0  0  0  0  0
    3.9137   -0.4666    0.5627 H   0  0  0  0  0
    4.5544   -2.1931   -1.7973 H   0  0  0  0  0
    3.9036   -2.9429    1.1270 H   0  0  0  0  0
    5.5206   -2.7782    0.5008 H   0  0  0  0  0
    6.4152   -4.3842   -1.2398 H   0  0  0  0  0
    6.3840   -6.7650   -1.9426 H   0  0  0  0  0
    2.5690   -7.3038   -0.0711 H   0  0  0  0  0
    2.5634   -4.9340    0.6476 H   0  0  0  0  0
    2.7178   -1.0976   -2.8849 H   0  0  0  0  0
    1.1012   -1.6382   -2.5280 H   0  0  0  0  0
    5.1405    2.7546   -2.3408 H   0  0  0  0  0
    9.1699    4.3235   -0.7429 H   0  0  0  0  0
    9.7399    5.5567   -3.1218 H   0  0  0  0  0
    7.6084    4.9001   -4.7534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271131

>  <PubChem CID>
49788063

>  <Formula>
C20H24FN3O4

>  <Molecular Weight>
389.427000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)F)C(=O)N)NC(=O)C2=CC=CO2

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N)NC(=O)C2=CC=CO2

>  <InChI Std. ID>
InChI=1S/C20H24FN3O4/c1-12(2)10-16(24-20(27)17-4-3-9-28-17)19(26)23-15(18(22)25)11-13-5-7-14(21)8-6-13/h3-9,12,15-16H,10-11H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27)/t15-,16-/m0/s1

>  <InChI Key>
IHEGXBNRSJYZGG-HOTGVXAUSA-N

