
 CHEMBL423691

 70 68  0  0  0  0  0  0  0  0999 V2000
   14.6513    1.0321    1.6658 C   0  0  0  0  0
   13.7918    1.5429    0.5208 C   0  0  0  0  0
   12.3009    1.3793    0.8190 C   0  0  0  0  0
   11.4481    1.9148   -0.3331 C   0  0  0  0  0
    9.9527    1.7542   -0.0484 C   0  0  0  0  0
    9.0530    2.2522   -1.1871 C   0  0  0  0  0
    9.2821    3.7030   -1.6263 C   0  0  0  0  0
    9.0510    4.7220   -0.5073 C   0  0  0  0  0
    9.4269    6.1539   -0.9050 C   0  0  0  0  0
   10.9376    6.3329   -1.0805 C   0  0  0  0  0
   11.3239    7.8021   -1.2624 C   0  0  0  0  0
   12.8427    7.9510   -1.3755 C   0  0  0  0  0
   13.2701    9.4180   -1.3950 C   0  0  0  0  0
   14.7912    9.5427   -1.4704 C   0  0  0  0  0
   15.2193   10.9277   -1.4694 N   0  0  0  0  0
   15.3542   11.6421   -0.2961 C   0  0  0  0  0
   15.1417   11.1497    0.8097 O   0  0  0  0  0
   15.8132   13.1048   -0.4750 C   0  0  0  0  0
   14.7199   13.9114   -1.1885 C   0  0  0  0  0
   15.1661   15.2372   -1.4400 O   0  0  0  0  0
   14.1784   16.1853   -2.2607 P   0  0  0  0  0
   13.8594   15.7688   -3.6531 O   0  0  0  0  0
   12.9101   16.3675   -1.3119 O   0  0  0  0  0
   14.8747   17.6152   -2.1488 O   0  0  0  0  0
   16.1480   13.6855    0.8500 N   0  0  0  0  0
   -1.5119    1.1330   -1.0532 C   0  0  0  0  0
   -2.3276    0.2556   -0.7938 O   0  0  0  0  0
   -1.1566    2.3212   -0.1550 C   0  0  0  0  0
   -2.2136    3.1370    0.0999 F   0  0  0  0  0
   -0.6359    1.9511    1.0447 F   0  0  0  0  0
   -0.2079    3.1029   -0.7579 F   0  0  0  0  0
   -0.8128    1.1224   -2.2321 O   0  0  0  0  0
   15.7122    1.1519    1.4251 H   0  0  0  0  0
   14.4633   -0.0296    1.8546 H   0  0  0  0  0
   14.4474    1.5872    2.5869 H   0  0  0  0  0
   14.0495    0.9965   -0.3940 H   0  0  0  0  0
   14.0229    2.5996    0.3430 H   0  0  0  0  0
   12.0499    1.9175    1.7410 H   0  0  0  0  0
   12.0719    0.3204    0.9886 H   0  0  0  0  0
   11.7030    1.3859   -1.2594 H   0  0  0  0  0
   11.6928    2.9719   -0.4834 H   0  0  0  0  0
    9.6947    2.2708    0.8832 H   0  0  0  0  0
    9.7314    0.6930    0.1219 H   0  0  0  0  0
    8.0058    2.1290   -0.8848 H   0  0  0  0  0
    9.2007    1.6033   -2.0596 H   0  0  0  0  0
    8.5966    3.9275   -2.4532 H   0  0  0  0  0
   10.2906    3.7949   -2.0399 H   0  0  0  0  0
    9.6187    4.4527    0.3894 H   0  0  0  0  0
    7.9911    4.7010   -0.2259 H   0  0  0  0  0
    9.0761    6.8283   -0.1144 H   0  0  0  0  0
    8.9037    6.4406   -1.8249 H   0  0  0  0  0
   11.2874    5.7633   -1.9485 H   0  0  0  0  0
   11.4551    5.9305   -0.2007 H   0  0  0  0  0
   10.9577    8.3850   -0.4087 H   0  0  0  0  0
   10.8439    8.2047   -2.1620 H   0  0  0  0  0
   13.1924    7.4512   -2.2868 H   0  0  0  0  0
   13.3240    7.4472   -0.5278 H   0  0  0  0  0
   12.9005    9.9209   -0.4931 H   0  0  0  0  0
   12.8128    9.9312   -2.2504 H   0  0  0  0  0
   15.1664    9.0898   -2.3942 H   0  0  0  0  0
   15.2597    9.0280   -0.6256 H   0  0  0  0  0
   15.4181   11.3664   -2.3582 H   0  0  0  0  0
   16.7323   13.1113   -1.0709 H   0  0  0  0  0
   13.8043   13.9420   -0.5849 H   0  0  0  0  0
   14.4674   13.4477   -2.1478 H   0  0  0  0  0
   12.2644   16.9787   -1.7076 H   0  0  0  0  0
   15.6693   17.6668   -2.7091 H   0  0  0  0  0
   16.7733   13.0315    1.3265 H   0  0  0  0  0
   15.3008   13.6657    1.4223 H   0  0  0  0  0
   -0.1956    1.8846   -2.3052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 14  1  0  0  0
 13 58  1  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 60  1  0  0  0
 14 61  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 66  1  0  0  0
 24 67  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 32  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL423691

>  <PubChem CID>
44342243

>  <Formula>
C19H38F3N2O7P

>  <Molecular Weight>
494.489000

>  <IUPAC Name>
[(2S)-2-amino-3-oxo-3-(tetradecylamino)propyl] dihydrogen phosphate;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCCCCNC(=O)C(COP(=O)(O)O)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCNC(=O)[C@H](COP(=O)(O)O)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C17H37N2O5P.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15-24-25(21,22)23;3-2(4,5)1(6)7/h16H,2-15,18H2,1H3,(H,19,20)(H2,21,22,23);(H,6,7)/t16-;/m0./s1

>  <InChI Key>
BVDDKKFUHSGVTL-NTISSMGPSA-N

