
 CHEMBL1093010

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.6429    1.0204    2.4444 C   0  0  0  0  0
   -0.2227   -0.1585    1.9971 C   0  0  0  0  0
   -1.8854    0.2354    1.4827 P   0  0  0  0  0
   -2.0199    1.2243    0.3690 O   0  0  0  0  0
   -2.8788   -1.2325    1.3123 C   0  0  0  0  0
   -4.3003   -0.8634    0.8851 C   0  0  0  0  0
   -5.1926   -2.0631    0.8511 C   0  0  0  0  0
   -5.5082   -2.7452    1.8116 O   0  0  0  0  0
   -5.5808   -2.3843   -0.3952 O   0  0  0  0  0
   -2.2312   -2.1618    0.3227 C   0  0  0  0  0
   -0.9926   -2.5121    0.7303 F   0  0  0  0  0
   -2.9248   -3.3156    0.2005 F   0  0  0  0  0
   -2.1273   -1.6169   -0.9017 F   0  0  0  0  0
   -2.5101    0.9013    2.8204 O   0  0  0  0  0
    0.9665    2.0254    1.3307 C   0  0  0  0  0
    1.8377    3.1724    1.8657 C   0  0  0  0  0
    2.0035    3.4871    3.0331 O   0  0  0  0  0
    2.4139    3.8935    0.8774 O   0  0  0  0  0
    1.6443    1.3482    0.2058 N   0  0  0  0  0
    0.1351    1.5431    3.2641 H   0  0  0  0  0
    1.5776    0.6273    2.8663 H   0  0  0  0  0
   -0.2948   -0.8640    2.8334 H   0  0  0  0  0
    0.2881   -0.6920    1.1902 H   0  0  0  0  0
   -2.9119   -1.7406    2.2839 H   0  0  0  0  0
   -4.2980   -0.3710   -0.0943 H   0  0  0  0  0
   -4.7427   -0.1436    1.5830 H   0  0  0  0  0
   -6.0847   -3.2194   -0.2976 H   0  0  0  0  0
   -2.3278    1.8607    2.8980 H   0  0  0  0  0
    0.0463    2.4907    0.9668 H   0  0  0  0  0
    2.8889    4.6100    1.3487 H   0  0  0  0  0
    2.5607    1.0203    0.5102 H   0  0  0  0  0
    1.8417    2.0627   -0.5016 H   0  0  0  0  0
  1 15  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 14  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 27  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 28  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 30  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093010

>  <PubChem CID>
24780087

>  <Formula>
C8H13F3NO6P

>  <Molecular Weight>
307.162000

>  <IUPAC Name>
3-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-4,4,4-trifluorobutanoic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C(CP(=O)(C(CC(=O)O)C(F)(F)F)O)C(C(=O)O)N

>  <Isomeric SMILES>
C(CP(=O)(C(CC(=O)O)C(F)(F)F)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H13F3NO6P/c9-8(10,11)5(3-6(13)14)19(17,18)2-1-4(12)7(15)16/h4-5H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)/t4-,5?/m0/s1

>  <InChI Key>
BKCHYPGHBXGCNX-ROLXFIACSA-N

