
 CHEMBL1202133

 63 61  0  0  0  0  0  0  0  0999 V2000
    4.3478   -4.1390    6.7353 C   0  0  0  0  0
    4.0949   -3.4991    5.4537 N   0  0  0  0  0
    2.8196   -2.8019    5.3172 C   0  0  0  0  0
    2.9594   -1.3867    5.6836 C   0  0  0  0  0
    3.0787   -0.2286    5.9777 C   0  0  0  0  0
    3.2478    1.1938    6.3229 C   0  0  0  0  0
    4.5106    1.7701    5.8683 N   0  0  0  0  0
    5.7008    1.1995    6.4940 C   0  0  0  0  0
    6.8089    1.7430    5.6123 C   0  0  0  0  0
    6.2165    1.6426    4.2177 C   0  0  0  0  0
    4.7100    1.7744    4.4209 C   0  0  0  0  0
    5.0132   -3.6947    4.4295 C   0  0  0  0  0
    6.0165   -4.3936    4.5851 O   0  0  0  0  0
    4.7655   -2.9670    3.1142 C   0  0  0  0  0
    5.7428   -3.4056    2.0221 C   0  0  0  0  0
    5.4964   -2.6451    0.7217 C   0  0  0  0  0
    6.4051   -3.0578   -0.3263 N   0  0  0  0  0
    6.2143   -4.2291   -1.0303 C   0  0  0  0  0
    5.2870   -5.0073   -0.8254 O   0  0  0  0  0
    7.2393   -4.4622   -2.1417 C   0  0  0  0  0
    6.7524   -3.8669   -3.3932 N   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
   -1.0023    2.3002   -0.6331 F   0  0  0  0  0
    0.1863    1.5953    1.7101 F   0  0  0  0  0
    1.6643    2.2667   -0.4053 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
    0.1604    1.4960   -1.7283 F   0  0  0  0  0
   -1.3765    0.8548    0.3892 F   0  0  0  0  0
    0.3271    2.9467    0.5274 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    5.4170   -4.3027    6.8973 H   0  0  0  0  0
    3.8351   -5.1054    6.7439 H   0  0  0  0  0
    3.9651   -3.5131    7.5467 H   0  0  0  0  0
    2.0831   -3.2959    5.9591 H   0  0  0  0  0
    2.4427   -2.8873    4.2958 H   0  0  0  0  0
    3.1654    1.3184    7.4093 H   0  0  0  0  0
    2.4188    1.7709    5.8950 H   0  0  0  0  0
    5.7107    0.1037    6.4667 H   0  0  0  0  0
    5.8158    1.5292    7.5313 H   0  0  0  0  0
    7.0180    2.7916    5.8573 H   0  0  0  0  0
    7.7393    1.1761    5.7096 H   0  0  0  0  0
    6.6182    2.4081    3.5472 H   0  0  0  0  0
    6.4461    0.6589    3.7899 H   0  0  0  0  0
    4.3445    2.7186    4.0032 H   0  0  0  0  0
    4.2003    0.9603    3.8940 H   0  0  0  0  0
    4.8726   -1.8919    3.2980 H   0  0  0  0  0
    3.7522   -3.1717    2.7603 H   0  0  0  0  0
    5.6359   -4.4848    1.8534 H   0  0  0  0  0
    6.7785   -3.2493    2.3497 H   0  0  0  0  0
    5.6511   -1.5719    0.8765 H   0  0  0  0  0
    4.4683   -2.7944    0.3733 H   0  0  0  0  0
    7.0605   -2.3864   -0.7065 H   0  0  0  0  0
    7.3872   -5.5408   -2.2568 H   0  0  0  0  0
    8.2008   -4.0166   -1.8679 H   0  0  0  0  0
    7.3367   -4.2003   -4.1594 H   0  0  0  0  0
    5.8223   -4.2545   -3.5755 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 28  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 62  1  0  0  0
 29 35  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202133

>  <PubChem CID>
49859976

>  <Formula>
C19H28F6N4O6

>  <Molecular Weight>
522.445000

>  <IUPAC Name>
4-[(2-aminoacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)CN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C15H26N4O2.2C2HF3O2/c1-18(9-2-3-10-19-11-4-5-12-19)15(21)7-6-8-17-14(20)13-16;2*3-2(4,5)1(6)7/h4-13,16H2,1H3,(H,17,20);2*(H,6,7)

>  <InChI Key>
BAKHDMNQKYCQGY-UHFFFAOYSA-N

