
 CHEMBL226612

 63 63  0  0  0  0  0  0  0  0999 V2000
   14.0570   -1.6226    5.4739 C   0  0  0  0  0
   13.6284   -0.6394    4.3979 C   0  0  0  0  0
   12.2671   -0.0171    4.7115 C   0  0  0  0  0
   11.8557    0.9679    3.6187 C   0  0  0  0  0
   10.4967    1.6102    3.9071 C   0  0  0  0  0
   10.1419    2.6134    2.8083 C   0  0  0  0  0
    8.8178    3.3291    3.0817 C   0  0  0  0  0
    8.4230    4.2981    1.9597 C   0  0  0  0  0
    9.4044    5.4613    1.7999 C   0  0  0  0  0
    8.9869    6.4115    0.6757 C   0  0  0  0  0
    9.9919    7.5269    0.5187 C   0  0  0  0  0
    9.8635    8.7083    1.2535 C   0  0  0  0  0
   10.8291    9.7148    1.1492 C   0  0  0  0  0
   11.9381    9.5606    0.3077 C   0  0  0  0  0
   12.0639    8.3834   -0.4283 C   0  0  0  0  0
   11.1015    7.3715   -0.3200 C   0  0  0  0  0
   12.8642   10.6236    0.2649 N   0  0  0  0  0
   13.9909   10.7371   -0.5394 C   0  0  0  0  0
   14.3946    9.9012   -1.3421 O   0  0  0  0  0
   14.6985   12.1023   -0.3538 C   0  0  0  0  0
   15.9775   12.1808   -1.1957 C   0  0  0  0  0
   16.7211   13.4890   -1.0008 C   0  0  0  0  0
   17.2510   13.5657    0.2984 O   0  0  0  0  0
   18.0437   14.8975    0.6742 P   0  0  0  0  0
   18.4352   15.0162    2.1059 O   0  0  0  0  0
   19.2490   15.0247   -0.3601 O   0  0  0  0  0
   17.0841   16.1014    0.2446 O   0  0  0  0  0
   17.7830   13.5249   -1.8547 F   0  0  0  0  0
   13.7722   13.1907   -0.7452 N   0  0  0  0  0
   15.0319   -2.0544    5.2249 H   0  0  0  0  0
   13.3366   -2.4413    5.5670 H   0  0  0  0  0
   14.1433   -1.1271    6.4462 H   0  0  0  0  0
   13.5865   -1.1584    3.4328 H   0  0  0  0  0
   14.3859    0.1481    4.3087 H   0  0  0  0  0
   12.3126    0.5009    5.6769 H   0  0  0  0  0
   11.5111   -0.8064    4.8013 H   0  0  0  0  0
   11.8162    0.4495    2.6527 H   0  0  0  0  0
   12.6183    1.7517    3.5313 H   0  0  0  0  0
   10.5278    2.1203    4.8773 H   0  0  0  0  0
    9.7232    0.8359    3.9691 H   0  0  0  0  0
   10.0850    2.0951    1.8434 H   0  0  0  0  0
   10.9540    3.3443    2.7356 H   0  0  0  0  0
    8.8781    3.8734    4.0324 H   0  0  0  0  0
    8.0209    2.5834    3.1929 H   0  0  0  0  0
    7.4252    4.6979    2.1811 H   0  0  0  0  0
    8.3415    3.7478    1.0150 H   0  0  0  0  0
   10.4075    5.0801    1.5807 H   0  0  0  0  0
    9.4751    6.0106    2.7476 H   0  0  0  0  0
    7.9952    6.8331    0.8781 H   0  0  0  0  0
    8.8993    5.8640   -0.2718 H   0  0  0  0  0
    9.0162    8.8495    1.9202 H   0  0  0  0  0
   10.6952   10.6186    1.7375 H   0  0  0  0  0
   12.9073    8.2074   -1.0880 H   0  0  0  0  0
   11.2351    6.4562   -0.8907 H   0  0  0  0  0
   12.6801   11.3926    0.8945 H   0  0  0  0  0
   14.9497   12.2081    0.7091 H   0  0  0  0  0
   15.7506   12.0488   -2.2618 H   0  0  0  0  0
   16.6398   11.3477   -0.9228 H   0  0  0  0  0
   16.0902   14.3520   -1.2256 H   0  0  0  0  0
   18.9740   14.8511   -1.2794 H   0  0  0  0  0
   17.1031   16.7821    0.9472 H   0  0  0  0  0
   12.9381   13.1823   -0.1613 H   0  0  0  0  0
   13.4376   13.0086   -1.6959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226612

>  <PubChem CID>
44422604

>  <Formula>
C20H34FN2O5P

>  <Molecular Weight>
432.473000

>  <IUPAC Name>
[(3R)-3-amino-4-(4-decylanilino)-1-fluoro-4-oxobutyl] dihydrogen phosphate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCC1=CC=C(C=C1)NC(=O)C(CC(OP(=O)(O)O)F)N

>  <Isomeric SMILES>
CCCCCCCCCCC1=CC=C(C=C1)NC(=O)[C@@H](CC(OP(=O)(O)O)F)N

>  <InChI Std. ID>
InChI=1S/C20H34FN2O5P/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)23-20(24)18(22)15-19(21)28-29(25,26)27/h11-14,18-19H,2-10,15,22H2,1H3,(H,23,24)(H2,25,26,27)/t18-,19?/m1/s1

>  <InChI Key>
AOBJVCONKJVQNW-MRTLOADZSA-N

